(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C23H20ClF3N6O4 — CID 130278394

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3nc(C(F)(F)F)[nH]c3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H20ClF3N6O4/c1-11(18(34)35)12(2)33-21(36)31-20(32(22(33)37)10-13-3-5-14(24)6-4-13)28-15-7-8-16-17(9-15)30-19(29-16)23(25,26)27/h3-9,11-12H,10H2,1-2H3,(H,29,30)(H,34,35)(H,28,31,36)/t11-,12+/m1/s1
InChIKeyREAMLIFWHIGYSZ-NEPJUHHUSA-N
MW536.90 g/mol
LogP4.03
Rot. Bonds7

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 130278394) has the molecular formula C23H20ClF3N6O4 and a molecular weight of 536.90 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID130278394
Molecular FormulaC23H20ClF3N6O4
Molecular Weight536.90 g/mol
Exact Mass536.12
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3nc(C(F)(F)F)[nH]c3c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C23H20ClF3N6O4/c1-11(18(34)35)12(2)33-21(36)31-20(32(22(33)37)10-13-3-5-14(24)6-4-13)28-15-7-8-16-17(9-15)30-19(29-16)23(25,26)27/h3-9,11-12H,10H2,1-2H3,(H,29,30)(H,34,35)(H,28,31,36)/t11-,12+/m1/s1
InChIKeyREAMLIFWHIGYSZ-NEPJUHHUSA-N
XLogP4.03
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.90
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 130278394) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3nc(C(F)(F)F)[nH]c3c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is REAMLIFWHIGYSZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C23H20ClF3N6O4/c1-11(18(34)35)12(2)33-21(36)31-20(32(22(33)37)10-13-3-5-14(24)6-4-13)28-15-7-8-16-17(9-15)30-19(29-16)23(25,26)27/h3-9,11-12H,10H2,1-2H3,(H,29,30)(H,34,35)(H,28,31,36)/t11-,12+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 536.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 130278394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).