1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide

C22H27F3N4O — CID 91908813

IUPAC1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCc3ccc(C(C)C)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N4O/c1-14(2)17-6-4-16(5-7-17)13-26-21(30)18-8-10-29(11-9-18)20-12-19(22(23,24)25)27-15(3)28-20/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,26,30)
InChIKeyKRXFHODBNPTQSL-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.46
Rot. Bonds5

About 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide

1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 91908813) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
PubChem CID91908813
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC Name1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1nc(N2CCC(C(=O)NCc3ccc(C(C)C)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N4O/c1-14(2)17-6-4-16(5-7-17)13-26-21(30)18-8-10-29(11-9-18)20-12-19(22(23,24)25)27-15(3)28-20/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,26,30)
InChIKeyKRXFHODBNPTQSL-UHFFFAOYSA-N
XLogP4.46
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide (CID 91908813) is 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide is Cc1nc(N2CCC(C(=O)NCc3ccc(C(C)C)cc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is KRXFHODBNPTQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-14(2)17-6-4-16(5-7-17)13-26-21(30)18-8-10-29(11-9-18)20-12-19(22(23,24)25)27-15(3)28-20/h4-7,12,14,18H,8-11,13H2,1-3H3,(H,26,30).
What are the key properties of 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide?
1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 420.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-N-[(4-propan-2-ylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91908813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).