4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

C29H32Cl2F3N3O2 — CID 58009313

About 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide

4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 58009313) has the molecular formula C29H32Cl2F3N3O2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
• PubChem CID: 58009313
• Molecular Formula: C29H32Cl2F3N3O2
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.18
• IUPAC Name: 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
• SMILES: CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H32Cl2F3N3O2/c1-35(27(38)21-6-9-25(31)24(14-21)29(32,33)34)26-17-37(16-23(26)19-4-7-22(30)8-5-19)28(39)20-10-12-36(13-11-20)15-18-2-3-18/h4-9,14,18,20,23,26H,2-3,10-13,15-17H2,1H3/t23-,26+/m1/s1
• InChIKey: VCXJJMZQFQWKIL-BVAGGSTKSA-N
• XLogP: 6.20
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 58009313) is 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is VCXJJMZQFQWKIL-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H32Cl2F3N3O2/c1-35(27(38)21-6-9-25(31)24(14-21)29(32,33)34)26-17-37(16-23(26)19-4-7-22(30)8-5-19)28(39)20-10-12-36(13-11-20)15-18-2-3-18/h4-9,14,18,20,23,26H,2-3,10-13,15-17H2,1H3/t23-,26+/m1/s1.

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

4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 582.49 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3R,4S)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58009313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).