trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide

C27H32F6N4O — CID 10030247

IUPACtrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1
InChIInChI=1S/C27H32F6N4O/c1-17(2)25(7-3-22(14-25)37-9-5-19(6-10-37)23-4-8-34-16-36-23)24(38)35-15-18-11-20(26(28,29)30)13-21(12-18)27(31,32)33/h4,8,11-13,16-17,19,22H,3,5-7,9-10,14-15H2,1-2H3,(H,35,38)/t22-,25+/m1/s1
InChIKeyVAKGFJFMMQQEIE-RDGATRHJSA-N
MW542.57 g/mol
LogP6.20
Rot. Bonds6

About trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10030247) has the molecular formula C27H32F6N4O and a molecular weight of 542.57 g/mol. Its IUPAC name is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
PubChem CID10030247
Molecular FormulaC27H32F6N4O
Molecular Weight542.57 g/mol
Exact Mass542.25
IUPAC Nametrans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
SMILESCC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1
InChIInChI=1S/C27H32F6N4O/c1-17(2)25(7-3-22(14-25)37-9-5-19(6-10-37)23-4-8-34-16-36-23)24(38)35-15-18-11-20(26(28,29)30)13-21(12-18)27(31,32)33/h4,8,11-13,16-17,19,22H,3,5-7,9-10,14-15H2,1-2H3,(H,35,38)/t22-,25+/m1/s1
InChIKeyVAKGFJFMMQQEIE-RDGATRHJSA-N
XLogP6.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
CID 16726085
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(2-(4-methylpiperazin-1-yl)-4-o-tolylpyrimidin-5-yl)propanamide
CID 9873032
1-Pyrimidin-2-yl-piperidine-3-carboxylic acid (2,4-dimethyl-phenyl)-amide
CID 3221266
N-[(4-fluorophenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 3223222
N-(3,5-bis(trifluoromethyl)benzyl)-1-isopropyl-3-(4-(pyrimidin-5-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 9850318
(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-1-(2-hydroxypropan-2-yl)-3-(4-(pyrimidin-5-yl)piperidin-1-yl)cyclopentanecarboxamide
CID 10392978
rac-2-amino-4-(2-ethylpyridin-4-yl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950597
rac-2-amino-4-(2,6-dimethylpyridin-4-yl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950662
rac-2-amino-1-methyl-4-(2-methylpyridin-4-yl)-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 15950667
(18S)-10-[(4-methylpiperazin-1-yl)methyl]-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8(27),9,11,22(26),23-nonaen-19-one
CID 44230280
rac-2-amino-4-(2,6-diethylpyridin-4-yl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one
CID 46231500
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-N-methylbenzamide
CID 68232420

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10030247) is trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1.
What is the InChIKey of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
The InChIKey is VAKGFJFMMQQEIE-RDGATRHJSA-N. The full InChI is InChI=1S/C27H32F6N4O/c1-17(2)25(7-3-22(14-25)37-9-5-19(6-10-37)23-4-8-34-16-36-23)24(38)35-15-18-11-20(26(28,29)30)13-21(12-18)27(31,32)33/h4,8,11-13,16-17,19,22H,3,5-7,9-10,14-15H2,1-2H3,(H,35,38)/t22-,25+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide?
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 542.57 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10030247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).