N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C29H28FN5O — CID 50783567

IUPACN-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
InChIInChI=1S/C29H28FN5O/c30-24-11-9-22(10-12-24)27-18-28(32-20-31-27)33-26-8-4-7-23(17-26)29(36)34-25-13-15-35(16-14-25)19-21-5-2-1-3-6-21/h1-12,17-18,20,25H,13-16,19H2,(H,34,36)(H,31,32,33)
InChIKeyKHMOTMJIBLNHJM-UHFFFAOYSA-N
MW481.58 g/mol
LogP5.42
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783567) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID50783567
Molecular FormulaC29H28FN5O
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
InChIInChI=1S/C29H28FN5O/c30-24-11-9-22(10-12-24)27-18-28(32-20-31-27)33-26-8-4-7-23(17-26)29(36)34-25-13-15-35(16-14-25)19-21-5-2-1-3-6-21/h1-12,17-18,20,25H,13-16,19H2,(H,34,36)(H,31,32,33)
InChIKeyKHMOTMJIBLNHJM-UHFFFAOYSA-N
XLogP5.42
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3-[(5-phenylpyrimidin-2-yl)amino]benzamide
CID 164590008
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
2-(3-acetylphenyl)-N-(1-benzylpiperidin-4-yl)pyridine-4-carboxamide
CID 117092468
N-(3-chloro-4-methylphenyl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327113
3-(dimethylamino)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]benzamide
CID 55960952
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-(1-benzylpiperidin-4-yl)-3-(6-methoxy-3-pyridinyl)benzamide
CID 117082777
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50783560
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
3-N-(1-benzylpiperidin-4-yl)-2-fluoro-1-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 155425453
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92870081

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783567) is N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is KHMOTMJIBLNHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c30-24-11-9-22(10-12-24)27-18-28(32-20-31-27)33-26-8-4-7-23(17-26)29(36)34-25-13-15-35(16-14-25)19-21-5-2-1-3-6-21/h1-12,17-18,20,25H,13-16,19H2,(H,34,36)(H,31,32,33).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 481.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).