[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C26H28F3N5O2 — CID 123243665

IUPAC[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc(C)cc2C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C26H28F3N5O2/c1-16-6-8-20(18-12-32-25(36-3)33-13-18)21(11-16)24(35)34-10-4-5-17(2)22(34)15-31-23-9-7-19(14-30-23)26(27,28)29/h6-9,11-14,17,22H,4-5,10,15H2,1-3H3,(H,30,31)
InChIKeyHSBYWIRPTJCKPW-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.23
Rot. Bonds6

About [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123243665) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123243665
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC Name[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCOc1ncc(-c2ccc(C)cc2C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)cn1
InChIInChI=1S/C26H28F3N5O2/c1-16-6-8-20(18-12-32-25(36-3)33-13-18)21(11-16)24(35)34-10-4-5-17(2)22(34)15-31-23-9-7-19(14-30-23)26(27,28)29/h6-9,11-14,17,22H,4-5,10,15H2,1-3H3,(H,30,31)
InChIKeyHSBYWIRPTJCKPW-UHFFFAOYSA-N
XLogP5.23
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-methyl-2-pyrimidin-5-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025216
[5-methyl-2-(2-methyl-4-pyridinyl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123861542
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 71715787
(5-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025218
[5-methyl-2-(2H-tetrazol-5-yl)phenyl]-[(2S)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 162596218
[5-methyl-2-(6-methyl-2-pyridinyl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025985
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025841
[5-methyl-2-(4-methyltriazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123640803
(5-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123174792
[3-fluoro-5-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025616
[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]methanone
CID 129025804
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123703538

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123243665) is [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is COc1ncc(-c2ccc(C)cc2C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)cn1.
What is the InChIKey of [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is HSBYWIRPTJCKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c1-16-6-8-20(18-12-32-25(36-3)33-13-18)21(11-16)24(35)34-10-4-5-17(2)22(34)15-31-23-9-7-19(14-30-23)26(27,28)29/h6-9,11-14,17,22H,4-5,10,15H2,1-3H3,(H,30,31).
What are the key properties of [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 499.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxypyrimidin-5-yl)-5-methylphenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123243665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).