[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone

C35H38N6O2 — CID 142845614

IUPAC[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cccc(CNc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)nc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C35H38N6O2/c1-25-9-8-10-26(23-25)24-36-35-38-31(27-11-15-29(16-12-27)33(42)40-19-4-2-5-20-40)37-32(39-35)28-13-17-30(18-14-28)34(43)41-21-6-3-7-22-41/h8-18,23H,2-7,19-22,24H2,1H3,(H,36,37,38,39)
InChIKeySHBSXFNWHKQLTK-UHFFFAOYSA-N
MW574.73 g/mol
LogP6.38
Rot. Bonds7

About [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone

[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 142845614) has the molecular formula C35H38N6O2 and a molecular weight of 574.73 g/mol. Its IUPAC name is [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID142845614
Molecular FormulaC35H38N6O2
Molecular Weight574.73 g/mol
Exact Mass574.31
IUPAC Name[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone
SMILESCc1cccc(CNc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)nc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C35H38N6O2/c1-25-9-8-10-26(23-25)24-36-35-38-31(27-11-15-29(16-12-27)33(42)40-19-4-2-5-20-40)37-32(39-35)28-13-17-30(18-14-28)34(43)41-21-6-3-7-22-41/h8-18,23H,2-7,19-22,24H2,1H3,(H,36,37,38,39)
InChIKeySHBSXFNWHKQLTK-UHFFFAOYSA-N
XLogP6.38
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.73
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322449
azepan-1-yl-[5-[(3-methylphenyl)methylamino]pyrazin-2-yl]methanone
CID 109280403
1-[4-[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109326662
[4-chloro-2-[(3-methylphenyl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 52703546
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254305
[6-[(3-methylphenyl)methylamino]-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853478
[2-methyl-1-[(3-methylphenyl)methyl]indol-5-yl]-piperidin-1-ylmethanone
CID 129319399
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
2,3-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 55692999
[2-[(3-methylphenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109255963
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone (CID 142845614) is [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone is Cc1cccc(CNc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)nc(-c3ccc(C(=O)N4CCCCC4)cc3)n2)c1.
What is the InChIKey of [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is SHBSXFNWHKQLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O2/c1-25-9-8-10-26(23-25)24-36-35-38-31(27-11-15-29(16-12-27)33(42)40-19-4-2-5-20-40)37-32(39-35)28-13-17-30(18-14-28)34(43)41-21-6-3-7-22-41/h8-18,23H,2-7,19-22,24H2,1H3,(H,36,37,38,39).
What are the key properties of [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone?
[4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 574.73 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-methylphenyl)methylamino]-6-[4-(piperidine-1-carbonyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 142845614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).