4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide

C27H30FN7O2 — CID 56654475

IUPAC4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(Cn4cncn4)cc32)CC1
InChIInChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyBYWLRPDLDOTCCY-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.32
Rot. Bonds7

About 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide

4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide (PubChem CID 56654475) has the molecular formula C27H30FN7O2 and a molecular weight of 503.58 g/mol. Its IUPAC name is 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide
PubChem CID56654475
Molecular FormulaC27H30FN7O2
Molecular Weight503.58 g/mol
Exact Mass503.24
IUPAC Name4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(Cn4cncn4)cc32)CC1
InChIInChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37)
InChIKeyBYWLRPDLDOTCCY-UHFFFAOYSA-N
XLogP4.32
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Tsr-011
CID 57345941
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
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1-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(5-methyl-1H-1,3-benzodiazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646196
2-(N-[2-(benzimidazol-1-yl)acetyl]-3-fluoroanilino)-N-cyclopentyl-2-(2-methylphenyl)acetamide
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N-[6-(2-fluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1H-indole-2-carboxamide
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1-[(4-chloro-2-fluorophenyl)methyl]-N-[(1R)-1-phenylpropyl]benzimidazole-5-carboxamide
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4-fluoro-N-[6-[[(2-hydroxy-2-methylpropyl)amino]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56650694
TSR-011-isomer
CID 57329726
3-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
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N-(4-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 1512222
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide (CID 56654475) is 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(Cn4cncn4)cc32)CC1.
What is the InChIKey of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide?
The InChIKey is BYWLRPDLDOTCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2/c1-17(2)31-25(36)20-6-10-22(11-7-20)35-24-13-18(14-34-16-29-15-30-34)3-12-23(24)32-27(35)33-26(37)19-4-8-21(28)9-5-19/h3-5,8-9,12-13,15-17,20,22H,6-7,10-11,14H2,1-2H3,(H,31,36)(H,32,33,37).
What are the key properties of 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide?
4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide has a molecular weight of 503.58 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-6-(1,2,4-triazol-1-ylmethyl)benzimidazol-2-yl]benzamide is sourced from PubChem (CID 56654475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).