carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide

C22H22Cl2F3NO4 — CID 118091031

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

carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 118091031) has the molecular formula C22H22Cl2F3NO4 and a molecular weight of 492.32 g/mol. Its IUPAC name is carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
• PubChem CID: 118091031
• Molecular Formula: C22H22Cl2F3NO4
• Molecular Weight: 492.32 g/mol
• Exact Mass: 491.09
• IUPAC Name: carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
• SMILES: C[C@H]([C@H](C(=O)Nc1cccc(CC2CC2)c1Cl)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O
• InChI: InChI=1S/C21H20Cl2F3NO.CH2O3/c1-12(21(24,25)26)18(14-7-9-16(22)10-8-14)20(28)27-17-4-2-3-15(19(17)23)11-13-5-6-13;2-1(3)4/h2-4,7-10,12-13,18H,5-6,11H2,1H3,(H,27,28);(H2,2,3,4)/t12-,18+;/m1./s1
• InChIKey: HDIBWQLGYAKZAQ-MUOCVDHKSA-N
• XLogP: 7.09
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.32
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (CID 118091031) is carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.

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

The canonical SMILES for carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is C[C@H]([C@H](C(=O)Nc1cccc(CC2CC2)c1Cl)c1ccc(Cl)cc1)C(F)(F)F.O=C(O)O.

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

The InChIKey is HDIBWQLGYAKZAQ-MUOCVDHKSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO.CH2O3/c1-12(21(24,25)26)18(14-7-9-16(22)10-8-14)20(28)27-17-4-2-3-15(19(17)23)11-13-5-6-13;2-1(3)4/h2-4,7-10,12-13,18H,5-6,11H2,1H3,(H,27,28);(H2,2,3,4)/t12-,18+;/m1./s1.

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

carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 492.32 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;(2S,3R)-N-[2-chloro-3-(cyclopropylmethyl)phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 118091031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).