2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide

C28H31FN4O2 — CID 11762511

IUPAC2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-30-27(34)24-8-5-9-26(32-28(35)31-23-6-3-2-4-7-23)25(24)19-33-16-14-21(15-17-33)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyHHTCJTLVUIKPEK-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.28
Rot. Bonds7

About 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide

2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide (PubChem CID 11762511) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide
PubChem CID11762511
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide
SMILESCNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-30-27(34)24-8-5-9-26(32-28(35)31-23-6-3-2-4-7-23)25(24)19-33-16-14-21(15-17-33)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H,30,34)(H2,31,32,35)
InChIKeyHHTCJTLVUIKPEK-UHFFFAOYSA-N
XLogP5.28
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide?
The IUPAC name of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide (CID 11762511) is 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide is CNC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide?
The InChIKey is HHTCJTLVUIKPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-30-27(34)24-8-5-9-26(32-28(35)31-23-6-3-2-4-7-23)25(24)19-33-16-14-21(15-17-33)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H,30,34)(H2,31,32,35).
What are the key properties of 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide?
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide has a molecular weight of 474.58 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-methyl-3-(phenylcarbamoylamino)benzamide is sourced from PubChem (CID 11762511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).