2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide

C29H33FN4O3 — CID 11134936

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O3/c1-31-28(35)25-7-4-8-27(33-29(36)32-23-5-3-6-24(18-23)37-2)26(25)19-34-15-13-21(14-16-34)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyNHUABRNOAIQQFT-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.29
Rot. Bonds8

About 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide

2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide (PubChem CID 11134936) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
PubChem CID11134936
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O3/c1-31-28(35)25-7-4-8-27(33-29(36)32-23-5-3-6-24(18-23)37-2)26(25)19-34-15-13-21(14-16-34)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H,31,35)(H2,32,33,36)
InChIKeyNHUABRNOAIQQFT-UHFFFAOYSA-N
XLogP5.29
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methoxyphenyl)-3-[4-(1-oxo-2,3-dihydro-1H-isoindol-4-yl)phenyl]urea
CID 5329893
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-methoxybenzoyl)amino]benzamide
CID 156145621
N-[1-(2,3-Dimethyl-phenylthiocarbamoyl)-piperidin-4-yl]-4-methoxy-benzamide
CID 3218725
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]-5-methoxybenzamide
CID 168282503
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-cyclohexyl]-3-(3-methoxy-phenyl)-urea
CID 9845853
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(3-methoxy-phenyl)-urea
CID 9868532
2-Methoxy-4-[3-(4-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10255474
2-Methoxy-4-[3-(3-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10436090
3-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983980
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983981
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(3-methoxy-phenyl)-urea
CID 11026367

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide (CID 11134936) is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide is CNC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide?
The InChIKey is NHUABRNOAIQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-31-28(35)25-7-4-8-27(33-29(36)32-23-5-3-6-24(18-23)37-2)26(25)19-34-15-13-21(14-16-34)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H,31,35)(H2,32,33,36).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide?
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 11134936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).