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

C27H33FN6O3 — CID 71259438

IUPACN-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2ccc(F)c(C#N)c2)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H33FN6O3/c1-6-37-13-7-12-34-23-11-9-20(33(5)24(35)16-27(2,3)4)15-22(23)31-25(34)32-26(36)30-19-8-10-21(28)18(14-19)17-29/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H2,30,31,32,36)
InChIKeyRQPVAHLDLAHOLS-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.52
Rot. Bonds9

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

N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (PubChem CID 71259438) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
PubChem CID71259438
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC NameN-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide
SMILESCCOCCCn1c(NC(=O)Nc2ccc(F)c(C#N)c2)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21
InChIInChI=1S/C27H33FN6O3/c1-6-37-13-7-12-34-23-11-9-20(33(5)24(35)16-27(2,3)4)15-22(23)31-25(34)32-26(36)30-19-8-10-21(28)18(14-19)17-29/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H2,30,31,32,36)
InChIKeyRQPVAHLDLAHOLS-UHFFFAOYSA-N
XLogP5.52
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.52
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide (CID 71259438) is N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is CCOCCCn1c(NC(=O)Nc2ccc(F)c(C#N)c2)nc2cc(N(C)C(=O)CC(C)(C)C)ccc21.
What is the InChIKey of N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
The InChIKey is RQPVAHLDLAHOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-6-37-13-7-12-34-23-11-9-20(33(5)24(35)16-27(2,3)4)15-22(23)31-25(34)32-26(36)30-19-8-10-21(28)18(14-19)17-29/h8-11,14-15H,6-7,12-13,16H2,1-5H3,(H2,30,31,32,36).
What are the key properties of N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide?
N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide has a molecular weight of 508.60 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-4-fluorophenyl)carbamoylamino]-1-(3-ethoxypropyl)benzimidazol-5-yl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 71259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).