[1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate

C33H31Cl2F6N3O3 — CID 23194339

About [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate

[1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate (PubChem CID 23194339) has the molecular formula C33H31Cl2F6N3O3 and a molecular weight of 702.52 g/mol. Its IUPAC name is [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate.

Molecular Properties

• Compound Name: [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate
• PubChem CID: 23194339
• Molecular Formula: C33H31Cl2F6N3O3
• Molecular Weight: 702.52 g/mol
• Exact Mass: 701.16
• IUPAC Name: [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate
• SMILES: NC(=O)OC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
• InChI: InChI=1S/C33H31Cl2F6N3O3/c34-26-7-6-23(19-27(26)35)30(8-12-43-13-10-31(11-14-43,47-29(42)46)22-4-2-1-3-5-22)9-15-44(20-30)28(45)21-16-24(32(36,37)38)18-25(17-21)33(39,40)41/h1-7,16-19H,8-15,20H2,(H2,42,46)
• InChIKey: SMUSQVHIAFOFSC-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 75.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.52
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate?

The IUPAC name of [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate (CID 23194339) is [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate.

What is the SMILES notation for [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate?

The canonical SMILES for [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate is NC(=O)OC1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1.

What is the InChIKey of [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate?

The InChIKey is SMUSQVHIAFOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2F6N3O3/c34-26-7-6-23(19-27(26)35)30(8-12-43-13-10-31(11-14-43,47-29(42)46)22-4-2-1-3-5-22)9-15-44(20-30)28(45)21-16-24(32(36,37)38)18-25(17-21)33(39,40)41/h1-7,16-19H,8-15,20H2,(H2,42,46).

What are the key properties of [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate?

[1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate has a molecular weight of 702.52 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[1-[3,5-bis(trifluoromethyl)benzoyl]-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl] carbamate is sourced from PubChem (CID 23194339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).