5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide

C21H21F3N6O — CID 121019478

IUPAC5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H21F3N6O/c1-14-17(12-27-30(14)16-5-3-2-4-6-16)20(31)28-15-7-9-29(10-8-15)19-11-18(21(22,23)24)25-13-26-19/h2-6,11-13,15H,7-10H2,1H3,(H,28,31)
InChIKeyDHRQDOKAAGOXCH-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.39
Rot. Bonds4

About 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide

5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 121019478) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID121019478
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cnn1-c1ccccc1
InChIInChI=1S/C21H21F3N6O/c1-14-17(12-27-30(14)16-5-3-2-4-6-16)20(31)28-15-7-9-29(10-8-15)19-11-18(21(22,23)24)25-13-26-19/h2-6,11-13,15H,7-10H2,1H3,(H,28,31)
InChIKeyDHRQDOKAAGOXCH-UHFFFAOYSA-N
XLogP3.39
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide (CID 121019478) is 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide is Cc1c(C(=O)NC2CCN(c3cc(C(F)(F)F)ncn3)CC2)cnn1-c1ccccc1.
What is the InChIKey of 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is DHRQDOKAAGOXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-14-17(12-27-30(14)16-5-3-2-4-6-16)20(31)28-15-7-9-29(10-8-15)19-11-18(21(22,23)24)25-13-26-19/h2-6,11-13,15H,7-10H2,1H3,(H,28,31).
What are the key properties of 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide?
5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-phenyl-N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 121019478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).