2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide

C21H23F2N3O3 — CID 56561224

IUPAC2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)ccc1OC(C)C
InChIInChI=1S/C21H23F2N3O3/c1-11(2)29-17-8-6-13(10-18(17)28-4)12(3)24-21(27)14-5-7-15-16(9-14)26-20(25-15)19(22)23/h5-12,19H,1-4H3,(H,24,27)(H,25,26)
InChIKeySEKLHAGFSVQXBO-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.79
Rot. Bonds7

About 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide (PubChem CID 56561224) has the molecular formula C21H23F2N3O3 and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
PubChem CID56561224
Molecular FormulaC21H23F2N3O3
Molecular Weight403.43 g/mol
Exact Mass403.17
IUPAC Name2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(C(C)NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)ccc1OC(C)C
InChIInChI=1S/C21H23F2N3O3/c1-11(2)29-17-8-6-13(10-18(17)28-4)12(3)24-21(27)14-5-7-15-16(9-14)26-20(25-15)19(22)23/h5-12,19H,1-4H3,(H,24,27)(H,25,26)
InChIKeySEKLHAGFSVQXBO-UHFFFAOYSA-N
XLogP4.79
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561316
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 55380895
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 55671575
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
2-(difluoromethyl)-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 56561081
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-3-(difluoromethoxy)-4-methoxybenzamide
CID 55759959
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-3-methylbenzamide
CID 43874097
N-[1-(1H-benzimidazol-2-yl)-2-methylbutyl]-3,4-dimethoxybenzamide
CID 55812543
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2,6-dimethylquinoline-3-carboxamide
CID 55653906
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide (CID 56561224) is 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide is COc1cc(C(C)NC(=O)c2ccc3nc(C(F)F)[nH]c3c2)ccc1OC(C)C.
What is the InChIKey of 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is SEKLHAGFSVQXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O3/c1-11(2)29-17-8-6-13(10-18(17)28-4)12(3)24-21(27)14-5-7-15-16(9-14)26-20(25-15)19(22)23/h5-12,19H,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 403.43 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56561224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).