3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C29H32F2N2O3 — CID 46887210

IUPAC3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H32F2N2O3/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)33-29(36)26-16-24(7-5-20(26)6-8-28(34)35)32-25-14-22(30)13-23(31)15-25/h5,7,10-17,27,32H,6,8-9H2,1-4H3,(H,33,36)(H,34,35)/t27-/m1/s1
InChIKeyQWCPLYYGSMWKHF-HHHXNRCGSA-N
MW494.58 g/mol
LogP6.86
Rot. Bonds10

About 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 46887210) has the molecular formula C29H32F2N2O3 and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID46887210
Molecular FormulaC29H32F2N2O3
Molecular Weight494.58 g/mol
Exact Mass494.24
IUPAC Name3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H32F2N2O3/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)33-29(36)26-16-24(7-5-20(26)6-8-28(34)35)32-25-14-22(30)13-23(31)15-25/h5,7,10-17,27,32H,6,8-9H2,1-4H3,(H,33,36)(H,34,35)/t27-/m1/s1
InChIKeyQWCPLYYGSMWKHF-HHHXNRCGSA-N
XLogP6.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-(3-(Carbamoyl)benzamido)-3-phenylpropanoic acid
CID 44418281
5-(acetylamino)-2-methyl-N-[(1R)-1-(1-naphthalenyl)ethyl]benzamide
CID 44235889
3-[4-[(3-Cyanophenyl)amino]-2-({[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]amino}carbonyl)phenyl]propanoic acid
CID 10413031
3-(4-[(3,5-Dimethylphenyl)amino]-2-{[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl}phenyl)propanoic acid
CID 10413147
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(3-methylphenyl)amino]phenyl}propanoic acid
CID 46887240
(R)-5-(2-(4-fluorophenyl)-6-((1-(4-fluorophenyl)ethyl)carbamoyl)-1-oxo-1,2-dihydroisoquinolin-3-yl)pentanoic acid
CID 90094257
5-[2-(4-fluorophenyl)-1-oxo-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]isoquinolin-3-yl]pentanoic acid
CID 90095087
4-methyl-2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055288
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-fluoro-5-[(4-fluorobenzoyl)amino]benzamide
CID 168287836
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 168290241
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-methylbenzamide
CID 168290398

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 46887210) is 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is QWCPLYYGSMWKHF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32F2N2O3/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)33-29(36)26-16-24(7-5-20(26)6-8-28(34)35)32-25-14-22(30)13-23(31)15-25/h5,7,10-17,27,32H,6,8-9H2,1-4H3,(H,33,36)(H,34,35)/t27-/m1/s1.
What are the key properties of 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 494.58 g/mol, XLogP of 6.86, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluoroanilino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 46887210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).