1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone

C36H39FN6O — CID 58728604

IUPAC1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C36H39FN6O/c1-24-40-31-9-2-3-11-33(31)43(24)29-21-27-12-13-28(22-29)42(27)19-16-36(25-6-4-7-26(37)20-25)14-17-41(18-15-36)35(44)30-8-5-10-32-34(30)39-23-38-32/h2-11,20,23,27-29H,12-19,21-22H2,1H3,(H,38,39)/t27-,28+,29?
InChIKeyRRVQSFQRPKBFHK-ULJKERAFSA-N
MW590.75 g/mol
LogP6.79
Rot. Bonds6

About 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone

1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone (PubChem CID 58728604) has the molecular formula C36H39FN6O and a molecular weight of 590.75 g/mol. Its IUPAC name is 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
PubChem CID58728604
Molecular FormulaC36H39FN6O
Molecular Weight590.75 g/mol
Exact Mass590.32
IUPAC Name1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc3[nH]cnc23)CC1
InChIInChI=1S/C36H39FN6O/c1-24-40-31-9-2-3-11-33(31)43(24)29-21-27-12-13-28(22-29)42(27)19-16-36(25-6-4-7-26(37)20-25)14-17-41(18-15-36)35(44)30-8-5-10-32-34(30)39-23-38-32/h2-11,20,23,27-29H,12-19,21-22H2,1H3,(H,38,39)/t27-,28+,29?
InChIKeyRRVQSFQRPKBFHK-ULJKERAFSA-N
XLogP6.79
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The IUPAC name of 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone (CID 58728604) is 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The canonical SMILES for 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cccc3[nH]cnc23)CC1.
What is the InChIKey of 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
The InChIKey is RRVQSFQRPKBFHK-ULJKERAFSA-N. The full InChI is InChI=1S/C36H39FN6O/c1-24-40-31-9-2-3-11-33(31)43(24)29-21-27-12-13-28(22-29)42(27)19-16-36(25-6-4-7-26(37)20-25)14-17-41(18-15-36)35(44)30-8-5-10-32-34(30)39-23-38-32/h2-11,20,23,27-29H,12-19,21-22H2,1H3,(H,38,39)/t27-,28+,29?.
What are the key properties of 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone?
1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone has a molecular weight of 590.75 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-yl-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58728604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).