N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide

C30H27Cl3F6N2O2 — CID 23567645

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide (PubChem CID 23567645) has the molecular formula C30H27Cl3F6N2O2 and a molecular weight of 667.91 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide
• PubChem CID: 23567645
• Molecular Formula: C30H27Cl3F6N2O2
• Molecular Weight: 667.91 g/mol
• Exact Mass: 666.10
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide
• SMILES: O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H27Cl3F6N2O2/c31-23-4-2-20(3-5-23)28(43)8-11-41(12-9-28)10-7-24(19-1-6-25(32)26(33)15-19)27(42)40-17-18-13-21(29(34,35)36)16-22(14-18)30(37,38)39/h1-6,13-16,24,43H,7-12,17H2,(H,40,42)
• InChIKey: LNZNRHKBPVJACW-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.91
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide (CID 23567645) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide?

The InChIKey is LNZNRHKBPVJACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3F6N2O2/c31-23-4-2-20(3-5-23)28(43)8-11-41(12-9-28)10-7-24(19-1-6-25(32)26(33)15-19)27(42)40-17-18-13-21(29(34,35)36)16-22(14-18)30(37,38)39/h1-6,13-16,24,43H,7-12,17H2,(H,40,42).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide has a molecular weight of 667.91 g/mol, XLogP of 8.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide is sourced from PubChem (CID 23567645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).