1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C28H25F3N4O — CID 122420952

IUPAC1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NCC(F)(F)F)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C28H25F3N4O/c1-2-34-23-6-4-3-5-20(23)21-13-18(9-11-24(21)34)26-33-22-14-19(27(36)32-16-28(29,30)31)10-12-25(22)35(26)15-17-7-8-17/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,32,36)
InChIKeyWCTUADPVJPJBSL-UHFFFAOYSA-N
MW490.53 g/mol
LogP6.53
Rot. Bonds6

About 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 122420952) has the molecular formula C28H25F3N4O and a molecular weight of 490.53 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID122420952
Molecular FormulaC28H25F3N4O
Molecular Weight490.53 g/mol
Exact Mass490.20
IUPAC Name1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NCC(F)(F)F)ccc4n3CC3CC3)ccc21
InChIInChI=1S/C28H25F3N4O/c1-2-34-23-6-4-3-5-20(23)21-13-18(9-11-24(21)34)26-33-22-14-19(27(36)32-16-28(29,30)31)10-12-25(22)35(26)15-17-7-8-17/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,32,36)
InChIKeyWCTUADPVJPJBSL-UHFFFAOYSA-N
XLogP6.53
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 122420952) is 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is CCn1c2ccccc2c2cc(-c3nc4cc(C(=O)NCC(F)(F)F)ccc4n3CC3CC3)ccc21.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is WCTUADPVJPJBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O/c1-2-34-23-6-4-3-5-20(23)21-13-18(9-11-24(21)34)26-33-22-14-19(27(36)32-16-28(29,30)31)10-12-25(22)35(26)15-17-7-8-17/h3-6,9-14,17H,2,7-8,15-16H2,1H3,(H,32,36).
What are the key properties of 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(9-ethylcarbazol-3-yl)-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 122420952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).