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

C22H22Cl2F6N2O3 — CID 125497840

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

(3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide (PubChem CID 125497840) has the molecular formula C22H22Cl2F6N2O3 and a molecular weight of 547.32 g/mol. Its IUPAC name is (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide.

Molecular Properties

• Compound Name: (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
• PubChem CID: 125497840
• Molecular Formula: C22H22Cl2F6N2O3
• Molecular Weight: 547.32 g/mol
• Exact Mass: 546.09
• IUPAC Name: (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
• SMILES: CO[C@H](C)CC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C22H22Cl2F6N2O3/c1-12(35-2)5-19(33)31-10-13-3-4-17(9-18(13)21(25,26)27)32-11-20(34,22(28,29)30)14-6-15(23)8-16(24)7-14/h3-4,6-9,12,32,34H,5,10-11H2,1-2H3,(H,31,33)/t12-,20-/m1/s1
• InChIKey: SSUROQAMCUWIBV-MPBGBICISA-N
• XLogP: 5.92
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.32
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide (CID 125497840) is (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide.

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

The canonical SMILES for (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide is CO[C@H](C)CC(=O)NCc1ccc(NC[C@@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

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

The InChIKey is SSUROQAMCUWIBV-MPBGBICISA-N. The full InChI is InChI=1S/C22H22Cl2F6N2O3/c1-12(35-2)5-19(33)31-10-13-3-4-17(9-18(13)21(25,26)27)32-11-20(34,22(28,29)30)14-6-15(23)8-16(24)7-14/h3-4,6-9,12,32,34H,5,10-11H2,1-2H3,(H,31,33)/t12-,20-/m1/s1.

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

(3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide has a molecular weight of 547.32 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[4-[[(2S)-2-(3,5-dichlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]amino]-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 125497840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).