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

C26H30F3N3O3 — CID 78033676

IUPAC[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
SMILESCC(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H30F3N3O3/c1-17(26(27,28)29)18-5-7-19(8-6-18)23(33)32(20-9-10-20)21-11-13-25(14-12-21,16-35-24(30)34)22-4-2-3-15-31-22/h2-8,15,17,20-21H,9-14,16H2,1H3,(H2,30,34)
InChIKeyQKGYUGSVROLYPI-UHFFFAOYSA-N
MW489.54 g/mol
LogP5.33
Rot. Bonds7

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

[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate (PubChem CID 78033676) has the molecular formula C26H30F3N3O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate.

Molecular Properties

Compound Name[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
PubChem CID78033676
Molecular FormulaC26H30F3N3O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate
SMILESCC(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H30F3N3O3/c1-17(26(27,28)29)18-5-7-19(8-6-18)23(33)32(20-9-10-20)21-11-13-25(14-12-21,16-35-24(30)34)22-4-2-3-15-31-22/h2-8,15,17,20-21H,9-14,16H2,1H3,(H2,30,34)
InChIKeyQKGYUGSVROLYPI-UHFFFAOYSA-N
XLogP5.33
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

((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
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
benzyl N-[(S)-[(1S,2R)-1-methyl-2-[(2R)-1-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]propan-2-yl]cyclopropyl]-phenylmethyl]carbamate
CID 3247321
4-[(2S)-2-(dimethylamino)-3-[(3R)-3-(pyridin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl] propanamido]propyl]benzamide
CID 165405135
4-((S)-2-(dimethylamino)-3-((S)-3-(pyridin-2-yl)-3-(1-(trifluoromethyl)cyclopropyl)propanamido)propyl)benzamide
CID 166025288
2-[1-(3-Fluoro-4-methylbenzoyl)-4-(methoxymethyl)pyrrolidin-3-YL]pyridine
CID 132437821
4,4,4-trifluorobutyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
CID 9913247
N-(4-tert-butylcyclohexyl)-4-[3-(trifluoromethyl)pyridin-2-yl]benzamide
CID 11589503
N-cyclopropyl-N-[4-[2-(hydroxymethyl)pyridin-3-yl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987031
N-cyclopropyl-3-fluoro-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]benzamide
CID 24965765
N-cyclopropyl-N-[4-(2-hydroxyethyl)-4-pyridin-2-ylcyclohexyl]-2-(trifluoromethyl)benzamide
CID 24965766

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate (CID 78033676) is [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate.
What is the SMILES notation for [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The canonical SMILES for [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate is CC(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccccn3)CC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
The InChIKey is QKGYUGSVROLYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O3/c1-17(26(27,28)29)18-5-7-19(8-6-18)23(33)32(20-9-10-20)21-11-13-25(14-12-21,16-35-24(30)34)22-4-2-3-15-31-22/h2-8,15,17,20-21H,9-14,16H2,1H3,(H2,30,34).
What are the key properties of [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate?
[4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate has a molecular weight of 489.54 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[cyclopropyl-[4-(1,1,1-trifluoropropan-2-yl)benzoyl]amino]-1-pyridin-2-ylcyclohexyl]methyl carbamate is sourced from PubChem (CID 78033676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).