N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide

C30H27F10NO2 — CID 162614557

About N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide

N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide (PubChem CID 162614557) has the molecular formula C30H27F10NO2 and a molecular weight of 623.53 g/mol. Its IUPAC name is N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide
• PubChem CID: 162614557
• Molecular Formula: C30H27F10NO2
• Molecular Weight: 623.53 g/mol
• Exact Mass: 623.19
• IUPAC Name: N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)[C@@H](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H27F10NO2/c1-16(2)24-12-25(27(43-4)13-26(24)31)23-6-5-20(28(32,33)34)10-19(23)14-41(15-42)17(3)7-18-8-21(29(35,36)37)11-22(9-18)30(38,39)40/h5-6,8-13,15-17H,7,14H2,1-4H3/t17-/m0/s1
• InChIKey: QROHLLKXLHNBCK-KRWDZBQOSA-N
• XLogP: 9.27
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide?

The IUPAC name of N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide (CID 162614557) is N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide.

What is the SMILES notation for N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide?

The canonical SMILES for N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C=O)[C@@H](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide?

The InChIKey is QROHLLKXLHNBCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H27F10NO2/c1-16(2)24-12-25(27(43-4)13-26(24)31)23-6-5-20(28(32,33)34)10-19(23)14-41(15-42)17(3)7-18-8-21(29(35,36)37)11-22(9-18)30(38,39)40/h5-6,8-13,15-17H,7,14H2,1-4H3/t17-/m0/s1.

What are the key properties of N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide?

N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide has a molecular weight of 623.53 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]formamide is sourced from PubChem (CID 162614557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).