1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

C25H25F6N3O2 — CID 10346347

IUPAC1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H25F6N3O2/c1-2-36-19-8-5-16(6-9-19)11-22-32-20-12-18(7-10-21(20)34(22)13-17-3-4-17)23(35)33(14-24(26,27)28)15-25(29,30)31/h5-10,12,17H,2-4,11,13-15H2,1H3
InChIKeyNIKRJWCSBDCYRW-UHFFFAOYSA-N
MW513.48 g/mol
LogP6.00
Rot. Bonds9

About 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide

1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (PubChem CID 10346347) has the molecular formula C25H25F6N3O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
PubChem CID10346347
Molecular FormulaC25H25F6N3O2
Molecular Weight513.48 g/mol
Exact Mass513.19
IUPAC Name1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H25F6N3O2/c1-2-36-19-8-5-16(6-9-19)11-22-32-20-12-18(7-10-21(20)34(22)13-17-3-4-17)23(35)33(14-24(26,27)28)15-25(29,30)31/h5-10,12,17H,2-4,11,13-15H2,1H3
InChIKeyNIKRJWCSBDCYRW-UHFFFAOYSA-N
XLogP6.00
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide (CID 10346347) is 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC(F)(F)F)CC(F)(F)F)ccc3n2CC2CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
The InChIKey is NIKRJWCSBDCYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N3O2/c1-2-36-19-8-5-16(6-9-19)11-22-32-20-12-18(7-10-21(20)34(22)13-17-3-4-17)23(35)33(14-24(26,27)28)15-25(29,30)31/h5-10,12,17H,2-4,11,13-15H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide?
1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide has a molecular weight of 513.48 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]-N,N-bis(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 10346347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).