(2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid

C26H29Cl2F4NO3 — CID 159145302

About (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid

(2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid (PubChem CID 159145302) has the molecular formula C26H29Cl2F4NO3 and a molecular weight of 550.42 g/mol. Its IUPAC name is (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid
• PubChem CID: 159145302
• Molecular Formula: C26H29Cl2F4NO3
• Molecular Weight: 550.42 g/mol
• Exact Mass: 549.15
• IUPAC Name: (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid
• SMILES: CC(C)(C)C(=O)O.C[C@H]([C@H](C(=O)Nc1c(Cl)ccc(CC2CC2)c1F)c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C21H19Cl2F4NO.C5H10O2/c1-11(21(25,26)27)17(13-4-7-15(22)8-5-13)20(29)28-19-16(23)9-6-14(18(19)24)10-12-2-3-12;1-5(2,3)4(6)7/h4-9,11-12,17H,2-3,10H2,1H3,(H,28,29);1-3H3,(H,6,7)/t11-,17+;/m1./s1
• InChIKey: KIPMECQFAWIGKU-NRNQBQMASA-N
• XLogP: 8.12
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid?

The IUPAC name of (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid (CID 159145302) is (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid.

What is the SMILES notation for (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid?

The canonical SMILES for (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid is CC(C)(C)C(=O)O.C[C@H]([C@H](C(=O)Nc1c(Cl)ccc(CC2CC2)c1F)c1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid?

The InChIKey is KIPMECQFAWIGKU-NRNQBQMASA-N. The full InChI is InChI=1S/C21H19Cl2F4NO.C5H10O2/c1-11(21(25,26)27)17(13-4-7-15(22)8-5-13)20(29)28-19-16(23)9-6-14(18(19)24)10-12-2-3-12;1-5(2,3)4(6)7/h4-9,11-12,17H,2-3,10H2,1H3,(H,28,29);1-3H3,(H,6,7)/t11-,17+;/m1./s1.

What are the key properties of (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid?

(2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid has a molecular weight of 550.42 g/mol, XLogP of 8.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[6-chloro-3-(cyclopropylmethyl)-2-fluorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide;2,2-dimethylpropanoic acid is sourced from PubChem (CID 159145302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).