3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide

C29H31FN4O3 — CID 11038430

IUPAC3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
SMILESCC(=O)c1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H31FN4O3/c1-19(35)22-4-2-5-24(17-22)32-29(37)33-27-7-3-6-25(28(31)36)26(27)18-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,18H2,1H3,(H2,31,36)(H2,32,33,37)
InChIKeyLKKLZPRTDLZFAX-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.23
Rot. Bonds8

About 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide

3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide (PubChem CID 11038430) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
PubChem CID11038430
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Name3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide
SMILESCC(=O)c1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H31FN4O3/c1-19(35)22-4-2-5-24(17-22)32-29(37)33-27-7-3-6-25(28(31)36)26(27)18-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,18H2,1H3,(H2,31,36)(H2,32,33,37)
InChIKeyLKKLZPRTDLZFAX-UHFFFAOYSA-N
XLogP5.23
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide (CID 11038430) is 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide is CC(=O)c1cccc(NC(=O)Nc2cccc(C(N)=O)c2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
The InChIKey is LKKLZPRTDLZFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19(35)22-4-2-5-24(17-22)32-29(37)33-27-7-3-6-25(28(31)36)26(27)18-34-14-12-21(13-15-34)16-20-8-10-23(30)11-9-20/h2-11,17,21H,12-16,18H2,1H3,(H2,31,36)(H2,32,33,37).
What are the key properties of 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide?
3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide has a molecular weight of 502.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 11038430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).