N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

C39H39Cl2F6N3O — CID 19592191

About N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide

N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (PubChem CID 19592191) has the molecular formula C39H39Cl2F6N3O and a molecular weight of 750.66 g/mol. Its IUPAC name is N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
• PubChem CID: 19592191
• Molecular Formula: C39H39Cl2F6N3O
• Molecular Weight: 750.66 g/mol
• Exact Mass: 749.24
• IUPAC Name: N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide
• SMILES: CC(=O)NC1(c2ccccc2)CCN(CCC(CN(Cc2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C39H39Cl2F6N3O/c1-27(51)48-37(32-10-6-3-7-11-32)15-18-49(19-16-37)17-14-31(30-12-13-35(40)36(41)22-30)26-50(24-28-8-4-2-5-9-28)25-29-20-33(38(42,43)44)23-34(21-29)39(45,46)47/h2-13,20-23,31H,14-19,24-26H2,1H3,(H,48,51)
• InChIKey: CFRTWDAWEYSKJH-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.66
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?

The IUPAC name of N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide (CID 19592191) is N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is CC(=O)NC1(c2ccccc2)CCN(CCC(CN(Cc2ccccc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?

The InChIKey is CFRTWDAWEYSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2F6N3O/c1-27(51)48-37(32-10-6-3-7-11-32)15-18-49(19-16-37)17-14-31(30-12-13-35(40)36(41)22-30)26-50(24-28-8-4-2-5-9-28)25-29-20-33(38(42,43)44)23-34(21-29)39(45,46)47/h2-13,20-23,31H,14-19,24-26H2,1H3,(H,48,51).

What are the key properties of N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide?

N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide has a molecular weight of 750.66 g/mol, XLogP of 10.33, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[benzyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-3-(3,4-dichlorophenyl)butyl]-4-phenylpiperidin-4-yl]acetamide is sourced from PubChem (CID 19592191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).