(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C30H23Cl2F3N2O4 — CID 71716980

IUPAC(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C30H23Cl2F3N2O4/c1-17-14-21(30(33,34)35)25(28(39)37(17)16-19-6-3-2-4-7-19)20-12-10-18(11-13-20)15-24(29(40)41)36-27(38)26-22(31)8-5-9-23(26)32/h2-14,24H,15-16H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1
InChIKeyPKPQFKVOUWIHGY-DEOSSOPVSA-N
MW603.42 g/mol
LogP6.62
Rot. Bonds8

About (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 71716980) has the molecular formula C30H23Cl2F3N2O4 and a molecular weight of 603.42 g/mol. Its IUPAC name is (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID71716980
Molecular FormulaC30H23Cl2F3N2O4
Molecular Weight603.42 g/mol
Exact Mass602.10
IUPAC Name(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1
InChIInChI=1S/C30H23Cl2F3N2O4/c1-17-14-21(30(33,34)35)25(28(39)37(17)16-19-6-3-2-4-7-19)20-12-10-18(11-13-20)15-24(29(40)41)36-27(38)26-22(31)8-5-9-23(26)32/h2-14,24H,15-16H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1
InChIKeyPKPQFKVOUWIHGY-DEOSSOPVSA-N
XLogP6.62
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.42
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

RO-0505376
CID 9806910
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(difluoromethoxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11555311
(2S)-3-[4-(5-amino-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11568832
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-methyl-3-oxo-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11577165
(2S)-3-[4-(2-benzyl-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11678416
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-hydroxy-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 54686083
(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
CID 447368
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-ethyl-6-methyl-benzoylamino)-propionic acid
CID 44461787
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-fluoro-6-trifluoromethyl-benzoylamino)-propionic acid
CID 44461702
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-fluoro-6-methyl-benzoylamino)-propionic acid
CID 44461798
(S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-(2-methyl-6-propyl-benzoylamino)-propionic acid
CID 44461809
N-[(2,6-dichlorophenyl)carbonyl]-4-(1,3,6-trimethyl-2,4-dioxo-5-pyrimidinyl)-3-methyl-L-phenylalanine
CID 10118022

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 71716980) is (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is Cc1cc(C(F)(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c(=O)n1Cc1ccccc1.
What is the InChIKey of (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is PKPQFKVOUWIHGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H23Cl2F3N2O4/c1-17-14-21(30(33,34)35)25(28(39)37(17)16-19-6-3-2-4-7-19)20-12-10-18(11-13-20)15-24(29(40)41)36-27(38)26-22(31)8-5-9-23(26)32/h2-14,24H,15-16H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1.
What are the key properties of (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 603.42 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[1-benzyl-6-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 71716980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).