1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C34H40Cl2F6N4O2 — CID 10395103

About 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 10395103) has the molecular formula C34H40Cl2F6N4O2 and a molecular weight of 721.61 g/mol. Its IUPAC name is 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 10395103
• Molecular Formula: C34H40Cl2F6N4O2
• Molecular Weight: 721.61 g/mol
• Exact Mass: 720.24
• IUPAC Name: 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• SMILES: CC(C)(C)C(=O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)c(Cl)c4)C3)CC2)C1
• InChI: InChI=1S/C34H40Cl2F6N4O2/c1-32(2,3)31(48)45-8-6-26(20-45)44-12-10-43(11-13-44)25-7-9-46(27(19-25)14-21-4-5-28(35)29(36)15-21)30(47)22-16-23(33(37,38)39)18-24(17-22)34(40,41)42/h4-5,15-18,25-27H,6-14,19-20H2,1-3H3
• InChIKey: BKJGBFKCWUTHSR-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 47.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.61
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 10395103) is 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(Cl)c(Cl)c4)C3)CC2)C1.

What is the InChIKey of 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

The InChIKey is BKJGBFKCWUTHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl2F6N4O2/c1-32(2,3)31(48)45-8-6-26(20-45)44-12-10-43(11-13-44)25-7-9-46(27(19-25)14-21-4-5-28(35)29(36)15-21)30(47)22-16-23(33(37,38)39)18-24(17-22)34(40,41)42/h4-5,15-18,25-27H,6-14,19-20H2,1-3H3.

What are the key properties of 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?

1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 721.61 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10395103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).