1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide

C25H31FN4O3 — CID 55768192

IUPAC1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C25H31FN4O3/c1-16(2)22(29-24(32)19-6-8-20(26)9-7-19)25(33)28-21-5-3-4-17(14-21)15-30-12-10-18(11-13-30)23(27)31/h3-9,14,16,18,22H,10-13,15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,32)
InChIKeyWWBAGOSQSDJPLE-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.92
Rot. Bonds8

About 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55768192) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55768192
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1
InChIInChI=1S/C25H31FN4O3/c1-16(2)22(29-24(32)19-6-8-20(26)9-7-19)25(33)28-21-5-3-4-17(14-21)15-30-12-10-18(11-13-30)23(27)31/h3-9,14,16,18,22H,10-13,15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,32)
InChIKeyWWBAGOSQSDJPLE-UHFFFAOYSA-N
XLogP2.92
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide with MolForge

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Related Compounds

4-fluoro-N-[1-[3-(hydroxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 110877155
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
3-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 40972283
1-[[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853105
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121
2-fluoro-N-[3-methyl-1-oxo-1-[3-(piperidin-1-ylmethyl)anilino]butan-2-yl]benzamide
CID 55654631
1-[[3-[[4-(methoxymethyl)benzoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768003
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
4-fluoro-N-[3-methyl-1-oxo-1-(3-piperidin-1-ylsulfonylanilino)butan-2-yl]benzamide
CID 43005167
1-[[3-[2-(4-phenylphenoxy)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 60520535
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
CID 55586482
N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-6-ethoxypyridine-3-carboxamide
CID 87005424

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide (CID 55768192) is 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)Nc1cccc(CN2CCC(C(N)=O)CC2)c1.
What is the InChIKey of 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is WWBAGOSQSDJPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-16(2)22(29-24(32)19-6-8-20(26)9-7-19)25(33)28-21-5-3-4-17(14-21)15-30-12-10-18(11-13-30)23(27)31/h3-9,14,16,18,22H,10-13,15H2,1-2H3,(H2,27,31)(H,28,33)(H,29,32).
What are the key properties of 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55768192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).