N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide

C26H27FN4O2 — CID 46326639

IUPACN-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
SMILESCCc1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H27FN4O2/c1-2-18-7-3-4-8-22(18)29-26(33)30-23-17-21(13-14-24(23)31-15-5-6-16-31)28-25(32)19-9-11-20(27)12-10-19/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyWYKVTKOGLKJZTJ-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.88
Rot. Bonds6

About N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide

N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide (PubChem CID 46326639) has the molecular formula C26H27FN4O2 and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
PubChem CID46326639
Molecular FormulaC26H27FN4O2
Molecular Weight446.53 g/mol
Exact Mass446.21
IUPAC NameN-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
SMILESCCc1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCCC1
InChIInChI=1S/C26H27FN4O2/c1-2-18-7-3-4-8-22(18)29-26(33)30-23-17-21(13-14-24(23)31-15-5-6-16-31)28-25(32)19-9-11-20(27)12-10-19/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33)
InChIKeyWYKVTKOGLKJZTJ-UHFFFAOYSA-N
XLogP5.88
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326630
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414
ethyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326408
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-(benzylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326423
N-[3-[(2-ethoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326508
N-[3-(1,3-benzodioxol-5-ylcarbamoylamino)-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326484
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
1-N-(2,4-difluorophenyl)-4-N-(2-ethylphenyl)benzene-1,4-dicarboxamide
CID 109049743

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide (CID 46326639) is N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide is CCc1ccccc1NC(=O)Nc1cc(NC(=O)c2ccc(F)cc2)ccc1N1CCCC1.
What is the InChIKey of N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide?
The InChIKey is WYKVTKOGLKJZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2/c1-2-18-7-3-4-8-22(18)29-26(33)30-23-17-21(13-14-24(23)31-15-5-6-16-31)28-25(32)19-9-11-20(27)12-10-19/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,28,32)(H2,29,30,33).
What are the key properties of N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide?
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide has a molecular weight of 446.53 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 46326639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).