[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid

C36H46FN5O3 — CID 68678501

IUPAC[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C2(NC(=O)O)CCCCC2)CC1
InChIInChI=1S/C36H46FN5O3/c1-25-38-31-10-3-4-11-32(31)42(25)30-23-28-12-13-29(24-30)41(28)21-18-35(26-8-7-9-27(37)22-26)16-19-40(20-17-35)33(43)36(39-34(44)45)14-5-2-6-15-36/h3-4,7-11,22,28-30,39H,2,5-6,12-21,23-24H2,1H3,(H,44,45)/t28-,29+,30?
InChIKeyJSDZYWPIFVMZOS-BWMKXQIXSA-N
MW615.79 g/mol
LogP6.57
Rot. Bonds7

About [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid

[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid (PubChem CID 68678501) has the molecular formula C36H46FN5O3 and a molecular weight of 615.79 g/mol. Its IUPAC name is [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid
PubChem CID68678501
Molecular FormulaC36H46FN5O3
Molecular Weight615.79 g/mol
Exact Mass615.36
IUPAC Name[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C2(NC(=O)O)CCCCC2)CC1
InChIInChI=1S/C36H46FN5O3/c1-25-38-31-10-3-4-11-32(31)42(25)30-23-28-12-13-29(24-30)41(28)21-18-35(26-8-7-9-27(37)22-26)16-19-40(20-17-35)33(43)36(39-34(44)45)14-5-2-6-15-36/h3-4,7-11,22,28-30,39H,2,5-6,12-21,23-24H2,1H3,(H,44,45)/t28-,29+,30?
InChIKeyJSDZYWPIFVMZOS-BWMKXQIXSA-N
XLogP6.57
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.79
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The IUPAC name of [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid (CID 68678501) is [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The canonical SMILES for [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)C2(NC(=O)O)CCCCC2)CC1.
What is the InChIKey of [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid?
The InChIKey is JSDZYWPIFVMZOS-BWMKXQIXSA-N. The full InChI is InChI=1S/C36H46FN5O3/c1-25-38-31-10-3-4-11-32(31)42(25)30-23-28-12-13-29(24-30)41(28)21-18-35(26-8-7-9-27(37)22-26)16-19-40(20-17-35)33(43)36(39-34(44)45)14-5-2-6-15-36/h3-4,7-11,22,28-30,39H,2,5-6,12-21,23-24H2,1H3,(H,44,45)/t28-,29+,30?.
What are the key properties of [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid?
[1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid has a molecular weight of 615.79 g/mol, XLogP of 6.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-fluorophenyl)-4-[2-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 68678501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).