4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

C30H34Cl2F3N3O3 — CID 67025679

About 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 67025679) has the molecular formula C30H34Cl2F3N3O3 and a molecular weight of 612.52 g/mol. Its IUPAC name is 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
• PubChem CID: 67025679
• Molecular Formula: C30H34Cl2F3N3O3
• Molecular Weight: 612.52 g/mol
• Exact Mass: 611.19
• IUPAC Name: 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
• SMILES: CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CN(C(=O)C2CCN(C3CCOCC3)CC2)CC1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H34Cl2F3N3O3/c1-36(28(39)21-4-7-26(32)25(16-21)30(33,34)35)27-18-38(17-24(27)19-2-5-22(31)6-3-19)29(40)20-8-12-37(13-9-20)23-10-14-41-15-11-23/h2-7,16,20,23-24,27H,8-15,17-18H2,1H3
• InChIKey: NNVAHTORATVGHS-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.52
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 67025679) is 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CN(C(=O)C2CCN(C3CCOCC3)CC2)CC1c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?

The InChIKey is NNVAHTORATVGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2F3N3O3/c1-36(28(39)21-4-7-26(32)25(16-21)30(33,34)35)27-18-38(17-24(27)19-2-5-22(31)6-3-19)29(40)20-8-12-37(13-9-20)23-10-14-41-15-11-23/h2-7,16,20,23-24,27H,8-15,17-18H2,1H3.

What are the key properties of 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide?

4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 612.52 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67025679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).