carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide

C23H24Cl2F3NO5 — CID 118091082

About carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide

carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (PubChem CID 118091082) has the molecular formula C23H24Cl2F3NO5 and a molecular weight of 522.35 g/mol. Its IUPAC name is carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.

Molecular Properties

• Compound Name: carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
• PubChem CID: 118091082
• Molecular Formula: C23H24Cl2F3NO5
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.10
• IUPAC Name: carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
• SMILES: COC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1CC1.O=C(O)O
• InChI: InChI=1S/C22H22Cl2F3NO2.CH2O3/c1-12(22(25,26)27)19(13-5-8-16(23)9-6-13)21(29)28-18-11-15(7-10-17(18)24)20(30-2)14-3-4-14;2-1(3)4/h5-12,14,19-20H,3-4H2,1-2H3,(H,28,29);(H2,2,3,4)/t12-,19+,20?;/m1./s1
• InChIKey: NYRILYRPACZZSR-PFKWJCQFSA-N
• XLogP: 7.23
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?

The IUPAC name of carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide (CID 118091082) is carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide.

What is the SMILES notation for carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?

The canonical SMILES for carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is COC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)cc2)[C@@H](C)C(F)(F)F)c1)C1CC1.O=C(O)O.

What is the InChIKey of carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?

The InChIKey is NYRILYRPACZZSR-PFKWJCQFSA-N. The full InChI is InChI=1S/C22H22Cl2F3NO2.CH2O3/c1-12(22(25,26)27)19(13-5-8-16(23)9-6-13)21(29)28-18-11-15(7-10-17(18)24)20(30-2)14-3-4-14;2-1(3)4/h5-12,14,19-20H,3-4H2,1-2H3,(H,28,29);(H2,2,3,4)/t12-,19+,20?;/m1./s1.

What are the key properties of carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide?

carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide has a molecular weight of 522.35 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide is sourced from PubChem (CID 118091082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).