[4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone

C35H38Cl2N4O — CID 25133962

About [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone

[4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone (PubChem CID 25133962) has the molecular formula C35H38Cl2N4O and a molecular weight of 601.62 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone
• PubChem CID: 25133962
• Molecular Formula: C35H38Cl2N4O
• Molecular Weight: 601.62 g/mol
• Exact Mass: 600.24
• IUPAC Name: [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone
• SMILES: Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2ccccc2)CC1
• InChI: InChI=1S/C35H38Cl2N4O/c1-24-38-32-9-5-6-10-33(32)41(24)29-22-27-12-13-28(23-29)40(27)20-17-35(26-11-14-30(36)31(37)21-26)15-18-39(19-16-35)34(42)25-7-3-2-4-8-25/h2-11,14,21,27-29H,12-13,15-20,22-23H2,1H3/t27-,28+,29?
• InChIKey: DOGFRBKPJABURT-ULJKERAFSA-N
• XLogP: 8.08
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone?

The IUPAC name of [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone (CID 25133962) is [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone.

What is the SMILES notation for [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone?

The canonical SMILES for [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)c2ccccc2)CC1.

What is the InChIKey of [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone?

The InChIKey is DOGFRBKPJABURT-ULJKERAFSA-N. The full InChI is InChI=1S/C35H38Cl2N4O/c1-24-38-32-9-5-6-10-33(32)41(24)29-22-27-12-13-28(23-29)40(27)20-17-35(26-11-14-30(36)31(37)21-26)15-18-39(19-16-35)34(42)25-7-3-2-4-8-25/h2-11,14,21,27-29H,12-13,15-20,22-23H2,1H3/t27-,28+,29?.

What are the key properties of [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone?

[4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone has a molecular weight of 601.62 g/mol, XLogP of 8.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(3,4-dichlorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 25133962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).