3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

C25H31N5O — CID 92616532

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(Cc2ccc([C@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)nc2)c1
InChIInChI=1S/C25H31N5O/c1-18-6-4-7-21(14-18)15-22-9-10-24(26-16-22)23-8-5-12-29(17-23)25(31)11-13-30-20(3)27-19(2)28-30/h4,6-7,9-10,14,16,23H,5,8,11-13,15,17H2,1-3H3/t23-/m0/s1
InChIKeyGAQOKNIAPGZGQB-QHCPKHFHSA-N
MW417.56 g/mol
LogP3.99
Rot. Bonds6

About 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (PubChem CID 92616532) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
PubChem CID92616532
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
SMILESCc1cccc(Cc2ccc([C@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)nc2)c1
InChIInChI=1S/C25H31N5O/c1-18-6-4-7-21(14-18)15-22-9-10-24(26-16-22)23-8-5-12-29(17-23)25(31)11-13-30-20(3)27-19(2)28-30/h4,6-7,9-10,14,16,23H,5,8,11-13,15,17H2,1-3H3/t23-/m0/s1
InChIKeyGAQOKNIAPGZGQB-QHCPKHFHSA-N
XLogP3.99
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 110264069
1-[(3R)-3-[5-[(3-methoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 92616535
3-(tetrazol-1-yl)-1-[(3R)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92616533
3-(tetrazol-1-yl)-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92616534
3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 92616543
3-pyrazol-1-yl-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92615571
3-pyrazol-1-yl-1-[(3R)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92615570
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[4-[(3-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]ethanone
CID 95814426
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[5-[(3-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 92615597
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrrolidin-1-yl]ethanone
CID 92615622
2-(dimethylamino)-1-[(3S)-3-[6-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 95810462
1-[3-[6-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110254401

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one (CID 92616532) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is Cc1cccc(Cc2ccc([C@H]3CCCN(C(=O)CCn4nc(C)nc4C)C3)nc2)c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
The InChIKey is GAQOKNIAPGZGQB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-6-4-7-21(14-18)15-22-9-10-24(26-16-22)23-8-5-12-29(17-23)25(31)11-13-30-20(3)27-19(2)28-30/h4,6-7,9-10,14,16,23H,5,8,11-13,15,17H2,1-3H3/t23-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one has a molecular weight of 417.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(3S)-3-[5-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 92616532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).