2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C35H47F3N4O3 — CID 22458244

IUPAC2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C35H47F3N4O3/c1-2-42(34(45)39-21-25-13-15-29(16-14-25)35(36,37)38)30-17-19-40(20-18-30)22-28-23-41(24-31(28)26-9-5-3-6-10-26)32(33(43)44)27-11-7-4-8-12-27/h3,5-6,9-10,13-16,27-28,30-32H,2,4,7-8,11-12,17-24H2,1H3,(H,39,45)(H,43,44)
InChIKeyUQHAOGAPFCRVAN-UHFFFAOYSA-N
MW628.78 g/mol
LogP6.45
Rot. Bonds10

About 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 22458244) has the molecular formula C35H47F3N4O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID22458244
Molecular FormulaC35H47F3N4O3
Molecular Weight628.78 g/mol
Exact Mass628.36
IUPAC Name2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C35H47F3N4O3/c1-2-42(34(45)39-21-25-13-15-29(16-14-25)35(36,37)38)30-17-19-40(20-18-30)22-28-23-41(24-31(28)26-9-5-3-6-10-26)32(33(43)44)27-11-7-4-8-12-27/h3,5-6,9-10,13-16,27-28,30-32H,2,4,7-8,11-12,17-24H2,1H3,(H,39,45)(H,43,44)
InChIKeyUQHAOGAPFCRVAN-UHFFFAOYSA-N
XLogP6.45
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3S,4S)-3-[[4-[(4-cyanophenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895070
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-(2-phenylethyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59894965
2-cyclohexyl-2-[3-[[4-[[2-(3,4-difluorophenyl)acetyl]-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 22458292
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[ethyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59895060
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(3-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(3,4-dichlorophenyl)methylcarbamoyl-propylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 160604901
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[5-[difluoro(phenyl)methyl]-1-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 59959057
(2R)-2-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895048
(2R)-2-[(3S,4S)-3-[[4-[butyl(2-phenylethoxycarbonyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895022
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
(2R)-2-[(3S,4S)-3-[[4-[(4-aminoperoxyphenyl)methylcarbamoyl-methylamino]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(2-benzamidoethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[2-(benzylamino)-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-[(4-chlorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid;(2R)-2-[(3S,4S)-3-[[4-[(3,4-difluorophenyl)methylcarbamoyl-ethylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
CID 158020148
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158881626

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 22458244) is 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCN(C(=O)NCc1ccc(C(F)(F)F)cc1)C1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is UQHAOGAPFCRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47F3N4O3/c1-2-42(34(45)39-21-25-13-15-29(16-14-25)35(36,37)38)30-17-19-40(20-18-30)22-28-23-41(24-31(28)26-9-5-3-6-10-26)32(33(43)44)27-11-7-4-8-12-27/h3,5-6,9-10,13-16,27-28,30-32H,2,4,7-8,11-12,17-24H2,1H3,(H,39,45)(H,43,44).
What are the key properties of 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 628.78 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-[[4-[ethyl-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 22458244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).