(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide

C23H22ClF9N2O3 — CID 125498443

About (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide

(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide (PubChem CID 125498443) has the molecular formula C23H22ClF9N2O3 and a molecular weight of 580.88 g/mol. Its IUPAC name is (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide.

Molecular Properties

• Compound Name: (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
• PubChem CID: 125498443
• Molecular Formula: C23H22ClF9N2O3
• Molecular Weight: 580.88 g/mol
• Exact Mass: 580.12
• IUPAC Name: (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide
• SMILES: CO[C@@H](C)CC(=O)NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H22ClF9N2O3/c1-12(38-2)5-19(36)34-10-13-3-4-17(9-18(13)24)35-11-20(37,23(31,32)33)14-6-15(21(25,26)27)8-16(7-14)22(28,29)30/h3-4,6-9,12,35,37H,5,10-11H2,1-2H3,(H,34,36)/t12-,20-/m0/s1
• InChIKey: FITLSSVCBYFMJC-YUNKPMOVSA-N
• XLogP: 6.28
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide?

The IUPAC name of (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide (CID 125498443) is (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide.

What is the SMILES notation for (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide?

The canonical SMILES for (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide is CO[C@@H](C)CC(=O)NCc1ccc(NC[C@](O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide?

The InChIKey is FITLSSVCBYFMJC-YUNKPMOVSA-N. The full InChI is InChI=1S/C23H22ClF9N2O3/c1-12(38-2)5-19(36)34-10-13-3-4-17(9-18(13)24)35-11-20(37,23(31,32)33)14-6-15(21(25,26)27)8-16(7-14)22(28,29)30/h3-4,6-9,12,35,37H,5,10-11H2,1-2H3,(H,34,36)/t12-,20-/m0/s1.

What are the key properties of (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide?

(3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide has a molecular weight of 580.88 g/mol, XLogP of 6.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-chlorophenyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 125498443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).