[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C31H38ClN5O — CID 10280109

IUPAC[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C31H38ClN5O/c1-23-29(24(2)34-22-33-23)30(38)35-18-14-31(3,15-19-35)36-16-12-27(13-17-36)37(21-25-8-5-4-6-9-25)28-11-7-10-26(32)20-28/h4-11,20,22,27H,12-19,21H2,1-3H3
InChIKeyMQPIQXDSWASQKD-UHFFFAOYSA-N
MW532.13 g/mol
LogP5.91
Rot. Bonds6

About [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 10280109) has the molecular formula C31H38ClN5O and a molecular weight of 532.13 g/mol. Its IUPAC name is [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID10280109
Molecular FormulaC31H38ClN5O
Molecular Weight532.13 g/mol
Exact Mass531.28
IUPAC Name[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3cccc(Cl)c3)CC2)CC1
InChIInChI=1S/C31H38ClN5O/c1-23-29(24(2)34-22-33-23)30(38)35-18-14-31(3,15-19-35)36-16-12-27(13-17-36)37(21-25-8-5-4-6-9-25)28-11-7-10-26(32)20-28/h4-11,20,22,27H,12-19,21H2,1-3H3
InChIKeyMQPIQXDSWASQKD-UHFFFAOYSA-N
XLogP5.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.13
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
CID 11398550
(2S)-2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]-2-hydroxy-1-morpholin-4-ylethanone
CID 11422320
N-[2-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methylsulfamoyl]ethyl]benzamide
CID 11445570
N-[[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]methyl]-2-(cyclopropylsulfonylamino)-2-phenylacetamide
CID 72784180
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-(N-(4-phenoxyphenyl)anilino)piperidin-1-yl]piperidin-1-yl]methanone
CID 59732239
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
N-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
CID 68948791
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348
(4,6-dimethylpyrimidin-5-yl)-[4-[4-[2-(3-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 59034580

Frequently Asked Questions

What is the IUPAC name of [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 10280109) is [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(N(Cc3ccccc3)c3cccc(Cl)c3)CC2)CC1.
What is the InChIKey of [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is MQPIQXDSWASQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN5O/c1-23-29(24(2)34-22-33-23)30(38)35-18-14-31(3,15-19-35)36-16-12-27(13-17-36)37(21-25-8-5-4-6-9-25)28-11-7-10-26(32)20-28/h4-11,20,22,27H,12-19,21H2,1-3H3.
What are the key properties of [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 532.13 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 10280109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).