[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C25H28F3N5O — CID 71715787

IUPAC[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O/c1-16-6-8-20(18-12-31-32(3)15-18)21(11-16)24(34)33-10-4-5-17(2)22(33)14-30-23-9-7-19(13-29-23)25(26,27)28/h6-9,11-13,15,17,22H,4-5,10,14H2,1-3H3,(H,29,30)
InChIKeyXHXUTIQEYCEZLE-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.16
Rot. Bonds5

About [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 71715787) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID71715787
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C25H28F3N5O/c1-16-6-8-20(18-12-31-32(3)15-18)21(11-16)24(34)33-10-4-5-17(2)22(33)14-30-23-9-7-19(13-29-23)25(26,27)28/h6-9,11-13,15,17,22H,4-5,10,14H2,1-3H3,(H,29,30)
InChIKeyXHXUTIQEYCEZLE-UHFFFAOYSA-N
XLogP5.16
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 71715787) is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is XHXUTIQEYCEZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-16-6-8-20(18-12-31-32(3)15-18)21(11-16)24(34)33-10-4-5-17(2)22(33)14-30-23-9-7-19(13-29-23)25(26,27)28/h6-9,11-13,15,17,22H,4-5,10,14H2,1-3H3,(H,29,30).
What are the key properties of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 471.53 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 71715787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).