N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C28H32Cl2F3N3O5S — CID 44545515

About N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 44545515) has the molecular formula C28H32Cl2F3N3O5S and a molecular weight of 650.55 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
• PubChem CID: 44545515
• Molecular Formula: C28H32Cl2F3N3O5S
• Molecular Weight: 650.55 g/mol
• Exact Mass: 649.14
• IUPAC Name: N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
• SMILES: CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)c3ccc(OC)c(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
• InChI: InChI=1S/C28H32Cl2F3N3O5S/c1-4-42(39,40)36-11-9-17(10-12-36)27(38)35-15-20(18-5-7-22(29)23(30)14-18)24(16-35)34(2)26(37)19-6-8-25(41-3)21(13-19)28(31,32)33/h5-8,13-14,17,20,24H,4,9-12,15-16H2,1-3H3/t20-,24+/m0/s1
• InChIKey: UNDVLQKZTCWBNC-GBXCKJPGSA-N
• XLogP: 5.15
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.55
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 44545515) is N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](N(C)C(=O)c3ccc(OC)c(C(F)(F)F)c3)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.

What is the InChIKey of N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?

The InChIKey is UNDVLQKZTCWBNC-GBXCKJPGSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O5S/c1-4-42(39,40)36-11-9-17(10-12-36)27(38)35-15-20(18-5-7-22(29)23(30)14-18)24(16-35)34(2)26(37)19-6-8-25(41-3)21(13-19)28(31,32)33/h5-8,13-14,17,20,24H,4,9-12,15-16H2,1-3H3/t20-,24+/m0/s1.

What are the key properties of N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?

N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 650.55 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(1-ethylsulfonylpiperidine-4-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44545515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).