[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H24F3N7O — CID 90405505

IUPAC[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(Nc3cc(C)nc(C(F)(F)F)n3)C2C)c1
InChIInChI=1S/C22H24F3N7O/c1-13-6-7-18(32-26-8-9-27-32)16(11-13)20(33)31-10-4-5-17(15(31)3)29-19-12-14(2)28-21(30-19)22(23,24)25/h6-9,11-12,15,17H,4-5,10H2,1-3H3,(H,28,29,30)
InChIKeyWASPQWISLBSICO-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.80
Rot. Bonds4

About [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90405505) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID90405505
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCC(Nc3cc(C)nc(C(F)(F)F)n3)C2C)c1
InChIInChI=1S/C22H24F3N7O/c1-13-6-7-18(32-26-8-9-27-32)16(11-13)20(33)31-10-4-5-17(15(31)3)29-19-12-14(2)28-21(30-19)22(23,24)25/h6-9,11-12,15,17H,4-5,10H2,1-3H3,(H,28,29,30)
InChIKeyWASPQWISLBSICO-UHFFFAOYSA-N
XLogP3.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 90405505) is [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(Nc3cc(C)nc(C(F)(F)F)n3)C2C)c1.
What is the InChIKey of [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is WASPQWISLBSICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-13-6-7-18(32-26-8-9-27-32)16(11-13)20(33)31-10-4-5-17(15(31)3)29-19-12-14(2)28-21(30-19)22(23,24)25/h6-9,11-12,15,17H,4-5,10H2,1-3H3,(H,28,29,30).
What are the key properties of [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90405505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).