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

C34H38Cl2F6N4O3 — CID 10259410

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

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 10259410) has the molecular formula C34H38Cl2F6N4O3 and a molecular weight of 735.60 g/mol. Its IUPAC name is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
• PubChem CID: 10259410
• Molecular Formula: C34H38Cl2F6N4O3
• Molecular Weight: 735.60 g/mol
• Exact Mass: 734.22
• IUPAC Name: [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
• SMILES: O=C(C1CCOC1)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/C34H38Cl2F6N4O3/c35-29-2-1-21(14-30(29)36)13-28-18-26(4-7-46(28)32(48)23-15-24(33(37,38)39)17-25(16-23)34(40,41)42)43-8-10-44(11-9-43)27-3-6-45(19-27)31(47)22-5-12-49-20-22/h1-2,14-17,22,26-28H,3-13,18-20H2
• InChIKey: LLZMYQLJQIYSHR-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 56.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.60
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 10259410) is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone.

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

The canonical SMILES for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)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 [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone?

The InChIKey is LLZMYQLJQIYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38Cl2F6N4O3/c35-29-2-1-21(14-30(29)36)13-28-18-26(4-7-46(28)32(48)23-15-24(33(37,38)39)17-25(16-23)34(40,41)42)43-8-10-44(11-9-43)27-3-6-45(19-27)31(47)22-5-12-49-20-22/h1-2,14-17,22,26-28H,3-13,18-20H2.

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

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 735.60 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 10259410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).