(3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid

C23H21ClF4N4O3S — CID 87861254

About (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid

(3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 87861254) has the molecular formula C23H21ClF4N4O3S and a molecular weight of 544.96 g/mol. Its IUPAC name is (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid
• PubChem CID: 87861254
• Molecular Formula: C23H21ClF4N4O3S
• Molecular Weight: 544.96 g/mol
• Exact Mass: 544.10
• IUPAC Name: (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid
• SMILES: CC(C)[C@H](CNc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)CC(=O)O
• InChI: InChI=1S/C23H21ClF4N4O3S/c1-11(2)12(7-18(33)34)8-29-20-16(24)6-13(9-30-20)21(35)32-22-31-17(10-36-22)14-4-3-5-15(19(14)25)23(26,27)28/h3-6,9-12H,7-8H2,1-2H3,(H,29,30)(H,33,34)(H,31,32,35)/t12-/m0/s1
• InChIKey: TTWZJFUVVPHCTC-LBPRGKRZSA-N
• XLogP: 6.43
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.96
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid?

The IUPAC name of (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid (CID 87861254) is (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid.

What is the SMILES notation for (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid?

The canonical SMILES for (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid is CC(C)[C@H](CNc1ncc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3F)cs2)cc1Cl)CC(=O)O.

What is the InChIKey of (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid?

The InChIKey is TTWZJFUVVPHCTC-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3S/c1-11(2)12(7-18(33)34)8-29-20-16(24)6-13(9-30-20)21(35)32-22-31-17(10-36-22)14-4-3-5-15(19(14)25)23(26,27)28/h3-6,9-12H,7-8H2,1-2H3,(H,29,30)(H,33,34)(H,31,32,35)/t12-/m0/s1.

What are the key properties of (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid?

(3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 544.96 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-pyridinyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 87861254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).