4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

C25H25FN4O3 — CID 46326630

IUPAC4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCOc1ccc(NC(=O)Nc2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCCC2)cc1
InChIInChI=1S/C25H25FN4O3/c1-33-21-11-8-19(9-12-21)28-25(32)29-22-16-20(10-13-23(22)30-14-2-3-15-30)27-24(31)17-4-6-18(26)7-5-17/h4-13,16H,2-3,14-15H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyNFLHXVYCQUYBDL-UHFFFAOYSA-N
MW448.50 g/mol
LogP5.33
Rot. Bonds6

About 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide

4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (PubChem CID 46326630) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
PubChem CID46326630
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
SMILESCOc1ccc(NC(=O)Nc2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCCC2)cc1
InChIInChI=1S/C25H25FN4O3/c1-33-21-11-8-19(9-12-21)28-25(32)29-22-16-20(10-13-23(22)30-14-2-3-15-30)27-24(31)17-4-6-18(26)7-5-17/h4-13,16H,2-3,14-15H2,1H3,(H,27,31)(H2,28,29,32)
InChIKeyNFLHXVYCQUYBDL-UHFFFAOYSA-N
XLogP5.33
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-methoxybenzamide
CID 113092344
N-[3-[(2-ethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-fluorobenzamide
CID 46326639
4-fluoro-N-(5-fluoro-2-pyrrolidin-1-ylphenyl)benzamide
CID 113092338
4-fluoro-N-(5-methoxy-2-morpholin-4-ylphenyl)benzamide
CID 6473304
2-chloro-N-[3-[(3-methoxyphenyl)carbamoylamino]-4-piperidin-1-ylphenyl]benzamide
CID 46326591
N-[3-[(3-fluorophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-3-methylbenzamide
CID 46326390
N-[3-[(3,4-dimethylphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide
CID 46326445
N-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylbenzamide
CID 46348858
N-[3-[(3-fluorophenyl)carbamoylamino]-4-piperidin-1-ylphenyl]-3-methylbenzamide
CID 46326527
methyl 2-[[5-[(4-methylbenzoyl)amino]-2-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 46326400
5-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 1065631
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide (CID 46326630) is 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is COc1ccc(NC(=O)Nc2cc(NC(=O)c3ccc(F)cc3)ccc2N2CCCC2)cc1.
What is the InChIKey of 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
The InChIKey is NFLHXVYCQUYBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-33-21-11-8-19(9-12-21)28-25(32)29-22-16-20(10-13-23(22)30-14-2-3-15-30)27-24(31)17-4-6-18(26)7-5-17/h4-13,16H,2-3,14-15H2,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide?
4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide has a molecular weight of 448.50 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[(4-methoxyphenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]benzamide is sourced from PubChem (CID 46326630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).