2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate

C27H32F3N3O3 — CID 78033655

IUPAC2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
SMILESCC(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O3/c1-18(27(28,29)30)19-5-7-20(8-6-19)24(34)33(21-9-10-21)22-11-13-26(14-12-22,15-17-36-25(31)35)23-4-2-3-16-32-23/h2-8,16,18,21-22H,9-15,17H2,1H3,(H2,31,35)
InChIKeyJSACWUAJLLHYDN-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.72
Rot. Bonds8

About 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate

2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (PubChem CID 78033655) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.

Molecular Properties

Compound Name2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
PubChem CID78033655
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate
SMILESCC(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C27H32F3N3O3/c1-18(27(28,29)30)19-5-7-20(8-6-19)24(34)33(21-9-10-21)22-11-13-26(14-12-22,15-17-36-25(31)35)23-4-2-3-16-32-23/h2-8,16,18,21-22H,9-15,17H2,1H3,(H2,31,35)
InChIKeyJSACWUAJLLHYDN-UHFFFAOYSA-N
XLogP5.72
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 11654160
((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamido)-1-(5-fluoropyridin-2-yl)cyclohexyl)methyl carbamate
CID 53317315
((1R)-4-(N-cyclopropyl-4-((S)-1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamido)-1-(pyridin-2-yl)cyclohexyl)methyl carbamate
CID 53323883
4-tert-butyl-N-(4-(3-(trifluoromethyl)pyridin-2-yl)phenyl)benzamide
CID 44412342
N-(2-methylpropyl)-2-[4-[(3-phenylpropylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44526964
N-(2-methoxyethyl)-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536295
N-[4-(3-amino-3-oxopropyl)-4-pyridin-2-ylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 53326462
N-[4-[[2-(3-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155523127
N-[4-[[2-(4-fluorophenyl)cyclopropyl]methyl-propylamino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155532475
N-[4-[propyl-[[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]amino]butyl]-4-pyridin-2-ylbenzamide;hydrochloride
CID 155534186
tert-butyl N-[[4-[[(2-phenylpyridine-4-carbonyl)amino]methyl]cyclohexyl]methyl]carbamate
CID 44126025
4-((S)-2-(dimethylamino)-3-((R)-3-(pyridin-2-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)-2-fluoro-N-methylbenzamide
CID 166025448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The IUPAC name of 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate (CID 78033655) is 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate.
What is the SMILES notation for 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The canonical SMILES for 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is CC(c1ccc(C(=O)N(C2CC2)C2CCC(CCOC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
The InChIKey is JSACWUAJLLHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-18(27(28,29)30)19-5-7-20(8-6-19)24(34)33(21-9-10-21)22-11-13-26(14-12-22,15-17-36-25(31)35)23-4-2-3-16-32-23/h2-8,16,18,21-22H,9-15,17H2,1H3,(H2,31,35).
What are the key properties of 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate?
2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate has a molecular weight of 503.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]ethyl carbamate is sourced from PubChem (CID 78033655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).