[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide

C27H33F3N5O3- — CID 163985651

IUPAC[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide
SMILESCOC[C@@H]1C[C@H](NC2CCC(O)(c3ccccn3)CC2)CN1C(=[N-])CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N5O3/c1-38-17-22-14-21(34-20-8-10-26(37,11-9-20)23-7-2-3-12-32-23)16-35(22)24(31)15-33-25(36)18-5-4-6-19(13-18)27(28,29)30/h2-7,12-13,20-22,34,37H,8-11,14-17H2,1H3,(H,33,36)/q-1/t20?,21-,22-,26?/m0/s1
InChIKeyTWBQBWKFBWTFIC-UBFBPUDLSA-N
MW532.59 g/mol
LogP3.31
Rot. Bonds8

About [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide

[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide (PubChem CID 163985651) has the molecular formula C27H33F3N5O3- and a molecular weight of 532.59 g/mol. Its IUPAC name is [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide.

Molecular Properties

Compound Name[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide
PubChem CID163985651
Molecular FormulaC27H33F3N5O3-
Molecular Weight532.59 g/mol
Exact Mass532.25
IUPAC Name[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide
SMILESCOC[C@@H]1C[C@H](NC2CCC(O)(c3ccccn3)CC2)CN1C(=[N-])CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H33F3N5O3/c1-38-17-22-14-21(34-20-8-10-26(37,11-9-20)23-7-2-3-12-32-23)16-35(22)24(31)15-33-25(36)18-5-4-6-19(13-18)27(28,29)30/h2-7,12-13,20-22,34,37H,8-11,14-17H2,1H3,(H,33,36)/q-1/t20?,21-,22-,26?/m0/s1
InChIKeyTWBQBWKFBWTFIC-UBFBPUDLSA-N
XLogP3.31
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-iminoethyl]-3-(trifluoromethyl)benzamide
CID 163985652
N-[2-[(2S,4S)-2-(2-hydroxypropyl)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67011214
N-[2-[[(4S)-4-hydroxy-1-(4-hydroxy-4-pyridin-2-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556144
N-[2-[(3S)-3-[[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67011693
N-[2-[[(3R)-1-(4-hydroxy-4-pyrimidin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57391768
N-[2-[(3S)-3-[[4-hydroxy-4-(4-pyridin-2-ylbutyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 174643282
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-[2-[[1-[4-hydroxy-4-(6-methyl-2-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365684
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(3-methoxyphenyl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787274
N-[2-[azetidin-3-yl-[4-(5-bromo-2-pyridinyl)-4-hydroxycyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67425123
N-[2-[[1-[4-hydroxy-4-(2-methoxypyrimidin-5-yl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556137
[(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl]-[3-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 11386527

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide?
The IUPAC name of [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide (CID 163985651) is [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide.
What is the SMILES notation for [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide?
The canonical SMILES for [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide is COC[C@@H]1C[C@H](NC2CCC(O)(c3ccccn3)CC2)CN1C(=[N-])CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide?
The InChIKey is TWBQBWKFBWTFIC-UBFBPUDLSA-N. The full InChI is InChI=1S/C27H33F3N5O3/c1-38-17-22-14-21(34-20-8-10-26(37,11-9-20)23-7-2-3-12-32-23)16-35(22)24(31)15-33-25(36)18-5-4-6-19(13-18)27(28,29)30/h2-7,12-13,20-22,34,37H,8-11,14-17H2,1H3,(H,33,36)/q-1/t20?,21-,22-,26?/m0/s1.
What are the key properties of [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide?
[1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide has a molecular weight of 532.59 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,4S)-4-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]ethylidene]azanide is sourced from PubChem (CID 163985651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).