tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide

C24H29ClF2N4O — CID 143961965

IUPACtert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C1CCCCC1.NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2cc1F
InChIInChI=1S/C14H9ClF2N4O.C10H20/c15-7-2-1-3-8(16)12(7)21-14-19-10-4-6(13(18)22)9(17)5-11(10)20-14;1-10(2,3)9-7-5-4-6-8-9/h1-5H,(H2,18,22)(H2,19,20,21);9H,4-8H2,1-3H3
InChIKeyJTKIVZMNMSULPO-UHFFFAOYSA-N
MW462.97 g/mol
LogP6.95
Rot. Bonds3

About tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide

tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide (PubChem CID 143961965) has the molecular formula C24H29ClF2N4O and a molecular weight of 462.97 g/mol. Its IUPAC name is tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Nametert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
PubChem CID143961965
Molecular FormulaC24H29ClF2N4O
Molecular Weight462.97 g/mol
Exact Mass462.20
IUPAC Nametert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
SMILESCC(C)(C)C1CCCCC1.NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2cc1F
InChIInChI=1S/C14H9ClF2N4O.C10H20/c15-7-2-1-3-8(16)12(7)21-14-19-10-4-6(13(18)22)9(17)5-11(10)20-14;1-10(2,3)9-7-5-4-6-8-9/h1-5H,(H2,18,22)(H2,19,20,21);9H,4-8H2,1-3H3
InChIKeyJTKIVZMNMSULPO-UHFFFAOYSA-N
XLogP6.95
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide?
The IUPAC name of tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide (CID 143961965) is tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide?
The canonical SMILES for tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide is CC(C)(C)C1CCCCC1.NC(=O)c1cc2nc(Nc3c(F)cccc3Cl)[nH]c2cc1F.
What is the InChIKey of tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide?
The InChIKey is JTKIVZMNMSULPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N4O.C10H20/c15-7-2-1-3-8(16)12(7)21-14-19-10-4-6(13(18)22)9(17)5-11(10)20-14;1-10(2,3)9-7-5-4-6-8-9/h1-5H,(H2,18,22)(H2,19,20,21);9H,4-8H2,1-3H3.
What are the key properties of tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide?
tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide has a molecular weight of 462.97 g/mol, XLogP of 6.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylcyclohexane;2-(2-chloro-6-fluoroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 143961965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).