[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone

C31H39N5O — CID 21336297

IUPAC[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(N3CCN(C(c4ccccc4)c4ccccc4)C(C)C3)CC2)c(C)n1
InChIInChI=1S/C31H39N5O/c1-22-21-35(19-20-36(22)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27)28-15-17-34(18-16-28)31(37)29-23(2)32-25(4)33-24(29)3/h5-14,22,28,30H,15-21H2,1-4H3
InChIKeyOLHXEQCVVTZLTB-UHFFFAOYSA-N
MW497.69 g/mol
LogP4.80
Rot. Bonds5

About [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone

[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone (PubChem CID 21336297) has the molecular formula C31H39N5O and a molecular weight of 497.69 g/mol. Its IUPAC name is [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
PubChem CID21336297
Molecular FormulaC31H39N5O
Molecular Weight497.69 g/mol
Exact Mass497.32
IUPAC Name[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2CCC(N3CCN(C(c4ccccc4)c4ccccc4)C(C)C3)CC2)c(C)n1
InChIInChI=1S/C31H39N5O/c1-22-21-35(19-20-36(22)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27)28-15-17-34(18-16-28)31(37)29-23(2)32-25(4)33-24(29)3/h5-14,22,28,30H,15-21H2,1-4H3
InChIKeyOLHXEQCVVTZLTB-UHFFFAOYSA-N
XLogP4.80
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,6-dimethylphenyl)-[4-[(3S)-4-[(1S)-1-(4-isocyanophenyl)ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 59890847
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 60558230
(2,6-dimethylphenyl)-[4-[3-methyl-4-[(4-phenylphenyl)methyl]piperazin-1-yl]piperidin-1-yl]methanone;ethane
CID 143449455
[4-[(3R)-4-[(1S)-1-[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 54378884
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 15407073
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-(6-fluoro-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 69327426
N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
CID 11547863
1-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-phenyl-2-phenylsulfanylethanone
CID 60558203
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]methanone
CID 90616875
[4-[(3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 59824017

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone (CID 21336297) is [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone is Cc1nc(C)c(C(=O)N2CCC(N3CCN(C(c4ccccc4)c4ccccc4)C(C)C3)CC2)c(C)n1.
What is the InChIKey of [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone?
The InChIKey is OLHXEQCVVTZLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O/c1-22-21-35(19-20-36(22)30(26-11-7-5-8-12-26)27-13-9-6-10-14-27)28-15-17-34(18-16-28)31(37)29-23(2)32-25(4)33-24(29)3/h5-14,22,28,30H,15-21H2,1-4H3.
What are the key properties of [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone?
[4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone has a molecular weight of 497.69 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzhydryl-3-methylpiperazin-1-yl)piperidin-1-yl]-(2,4,6-trimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 21336297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).