N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

C27H32F2N6O3 — CID 71259361

IUPACN-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cc(F)c(C#N)cc2F)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H32F2N6O3/c1-6-38-11-7-10-35-23-9-8-18(34(5)24(36)15-27(2,3)4)13-22(23)31-25(35)33-26(37)32-21-14-19(28)17(16-30)12-20(21)29/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H2,31,32,33,37)
InChIKeyVHJOGSXQWMEREZ-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.66
Rot. Bonds9

About N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide

N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 71259361) has the molecular formula C27H32F2N6O3 and a molecular weight of 526.59 g/mol. Its IUPAC name is N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID71259361
Molecular FormulaC27H32F2N6O3
Molecular Weight526.59 g/mol
Exact Mass526.25
IUPAC NameN-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2cc(F)c(C#N)cc2F)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H32F2N6O3/c1-6-38-11-7-10-35-23-9-8-18(34(5)24(36)15-27(2,3)4)13-22(23)31-25(35)33-26(37)32-21-14-19(28)17(16-30)12-20(21)29/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H2,31,32,33,37)
InChIKeyVHJOGSXQWMEREZ-UHFFFAOYSA-N
XLogP5.66
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259438
N-[2-[(2-cyanophenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71259716
N-[2-[(3-cyanophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
CID 71259423
N-[2-[(4-cyano-2-fluorophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-N,3-dimethylbutanamide
CID 71259302
N-[2-[(3-cyano-4-methylphenyl)carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 71258490
N-[1-(3-ethoxypropyl)-2-(thiophen-2-ylcarbamoylamino)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259748
N-[2-[(5-chlorothiophen-2-yl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-2-ethyl-N-methylbutanamide
CID 71259345
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxypropyl)benzimidazol-5-yl]-4-fluoro-N-methylbenzamide
CID 71259328
4-chloro-N-[5-[(2-cyclopentylacetyl)-methylamino]-1-(3-methoxypropyl)benzimidazol-2-yl]benzamide
CID 58743010
N-[2-[(4-cyanophenyl)carbamoylamino]-1-(3-hydroxy-3-methylbutyl)benzimidazol-5-yl]-2-cyclopentyl-N-methylacetamide
CID 71259313
N-[2-[[5-(4-cyanophenyl)thiophen-2-yl]carbamoylamino]-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
CID 123172326
N-[1-(2-aminoethyl)-5-[(2-cyclopentylacetyl)-methylamino]benzimidazol-2-yl]-4-cyanobenzamide
CID 58742894

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 71259361) is N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is CCOCCCn1c(NC(=O)Nc2cc(F)c(C#N)cc2F)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21.
What is the InChIKey of N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is VHJOGSXQWMEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O3/c1-6-38-11-7-10-35-23-9-8-18(34(5)24(36)15-27(2,3)4)13-22(23)31-25(35)33-26(37)32-21-14-19(28)17(16-30)12-20(21)29/h8-9,12-14H,6-7,10-11,15H2,1-5H3,(H2,31,32,33,37).
What are the key properties of N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 526.59 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-cyano-2,5-difluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71259361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).