4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid

C27H31FN4O3 — CID 66728656

IUPAC4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc2ccc(CN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O3/c28-21-9-5-19(6-10-21)25(33)30-27-29-23-13-4-18(17-31-14-2-1-3-15-31)16-24(23)32(27)22-11-7-20(8-12-22)26(34)35/h4-6,9-10,13,16,20,22H,1-3,7-8,11-12,14-15,17H2,(H,34,35)(H,29,30,33)
InChIKeyCGPARGIPVQOSKV-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.23
Rot. Bonds6

About 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid

4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 66728656) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID66728656
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1nc2ccc(CN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H31FN4O3/c28-21-9-5-19(6-10-21)25(33)30-27-29-23-13-4-18(17-31-14-2-1-3-15-31)16-24(23)32(27)22-11-7-20(8-12-22)26(34)35/h4-6,9-10,13,16,20,22H,1-3,7-8,11-12,14-15,17H2,(H,34,35)(H,29,30,33)
InChIKeyCGPARGIPVQOSKV-UHFFFAOYSA-N
XLogP5.23
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid (CID 66728656) is 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid is O=C(Nc1nc2ccc(CN3CCCCC3)cc2n1C1CCC(C(=O)O)CC1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CGPARGIPVQOSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-21-9-5-19(6-10-21)25(33)30-27-29-23-13-4-18(17-31-14-2-1-3-15-31)16-24(23)32(27)22-11-7-20(8-12-22)26(34)35/h4-6,9-10,13,16,20,22H,1-3,7-8,11-12,14-15,17H2,(H,34,35)(H,29,30,33).
What are the key properties of 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid?
4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorobenzoyl)amino]-6-(piperidin-1-ylmethyl)benzimidazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).