(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate

C95H117F9N20O12 — CID 158168643

IUPAC(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate
SMILESCCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCCCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCOC(=O)CCOC#N.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1.O=C=O.O=C=O
InChIInChI=1S/C32H41F3N6O2.C30H37F3N6O2.C25H30F3N7O.C6H9NO3.2CO2/c1-2-3-4-7-26(42)8-5-6-23-14-18-40(19-15-23)28-21-29(39-31(38-28)32(33,34)35)41-20-16-27(41)30(43)37-17-13-24-9-11-25(22-36)12-10-24;1-2-4-24(40)6-3-5-21-12-16-38(17-13-21)26-19-27(37-29(36-26)30(31,32)33)39-18-14-25(39)28(41)35-15-11-22-7-9-23(20-34)10-8-22;26-25(27,28)24-32-21(34-12-7-18(5-10-29)8-13-34)15-22(33-24)35-14-9-20(35)23(36)31-11-6-17-1-3-19(16-30)4-2-17;1-2-10-6(8)3-4-9-5-7;2*2-1-3/h9-12,21,23,27H,2-8,13-20H2,1H3,(H,37,43);7-10,19,21,25H,2-6,11-18H2,1H3,(H,35,41);1-4,15,18,20H,5-14,29H2,(H,31,36);2-4H2,1H3;;/t27-;25-;20-;;;/m000.../s1
InChIKeyFXDXJNXKAYERJI-QFPCWPKVSA-N
MW1902.09 g/mol
LogP13.04
Rot. Bonds38

About (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate

(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate (PubChem CID 158168643) has the molecular formula C95H117F9N20O12 and a molecular weight of 1902.09 g/mol. Its IUPAC name is (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate.

Molecular Properties

Compound Name(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate
PubChem CID158168643
Molecular FormulaC95H117F9N20O12
Molecular Weight1902.09 g/mol
Exact Mass1900.90
IUPAC Name(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate
SMILESCCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCCCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCOC(=O)CCOC#N.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1.O=C=O.O=C=O
InChIInChI=1S/C32H41F3N6O2.C30H37F3N6O2.C25H30F3N7O.C6H9NO3.2CO2/c1-2-3-4-7-26(42)8-5-6-23-14-18-40(19-15-23)28-21-29(39-31(38-28)32(33,34)35)41-20-16-27(41)30(43)37-17-13-24-9-11-25(22-36)12-10-24;1-2-4-24(40)6-3-5-21-12-16-38(17-13-21)26-19-27(37-29(36-26)30(31,32)33)39-18-14-25(39)28(41)35-15-11-22-7-9-23(20-34)10-8-22;26-25(27,28)24-32-21(34-12-7-18(5-10-29)8-13-34)15-22(33-24)35-14-9-20(35)23(36)31-11-6-17-1-3-19(16-30)4-2-17;1-2-10-6(8)3-4-9-5-7;2*2-1-3/h9-12,21,23,27H,2-8,13-20H2,1H3,(H,37,43);7-10,19,21,25H,2-6,11-18H2,1H3,(H,35,41);1-4,15,18,20H,5-14,29H2,(H,31,36);2-4H2,1H3;;/t27-;25-;20-;;;/m000.../s1
InChIKeyFXDXJNXKAYERJI-QFPCWPKVSA-N
XLogP13.04
TPSA443.21 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.09
LogP ≤ 513.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate with MolForge

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 158168644
(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane
CID 159366033
3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide
CID 161281818
methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate
CID 146217595
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 146217787
methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate
CID 146217647
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217917
(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218086
2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 146217868
methyl 2-[2-aminoethylsulfonyl-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]amino]acetate
CID 146218160
tert-butyl N-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylsulfamoyl]carbamate
CID 145433533

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate?
The IUPAC name of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate (CID 158168643) is (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate.
What is the SMILES notation for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate?
The canonical SMILES for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate is CCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCCCCC(=O)CCCC1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.CCOC(=O)CCOC#N.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCN)CC3)nc(C(F)(F)F)n2)cc1.O=C=O.O=C=O.
What is the InChIKey of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate?
The InChIKey is FXDXJNXKAYERJI-QFPCWPKVSA-N. The full InChI is InChI=1S/C32H41F3N6O2.C30H37F3N6O2.C25H30F3N7O.C6H9NO3.2CO2/c1-2-3-4-7-26(42)8-5-6-23-14-18-40(19-15-23)28-21-29(39-31(38-28)32(33,34)35)41-20-16-27(41)30(43)37-17-13-24-9-11-25(22-36)12-10-24;1-2-4-24(40)6-3-5-21-12-16-38(17-13-21)26-19-27(37-29(36-26)30(31,32)33)39-18-14-25(39)28(41)35-15-11-22-7-9-23(20-34)10-8-22;26-25(27,28)24-32-21(34-12-7-18(5-10-29)8-13-34)15-22(33-24)35-14-9-20(35)23(36)31-11-6-17-1-3-19(16-30)4-2-17;1-2-10-6(8)3-4-9-5-7;2*2-1-3/h9-12,21,23,27H,2-8,13-20H2,1H3,(H,37,43);7-10,19,21,25H,2-6,11-18H2,1H3,(H,35,41);1-4,15,18,20H,5-14,29H2,(H,31,36);2-4H2,1H3;;/t27-;25-;20-;;;/m000.../s1.
What are the key properties of (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate?
(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate has a molecular weight of 1902.09 g/mol, XLogP of 13.04, 38 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate is sourced from PubChem (CID 158168643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).