N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C19H21F3N4O — CID 91892457

IUPACN-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
InChIInChI=1S/C19H21F3N4O/c1-13-2-4-14(5-3-13)11-23-18(27)15-6-8-26(9-7-15)17-10-16(19(20,21)22)24-12-25-17/h2-5,10,12,15H,6-9,11H2,1H3,(H,23,27)
InChIKeyICBIOOZKSSDXPM-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.34
Rot. Bonds4

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

N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892457) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892457
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1
InChIInChI=1S/C19H21F3N4O/c1-13-2-4-14(5-3-13)11-23-18(27)15-6-8-26(9-7-15)17-10-16(19(20,21)22)24-12-25-17/h2-5,10,12,15H,6-9,11H2,1H3,(H,23,27)
InChIKeyICBIOOZKSSDXPM-UHFFFAOYSA-N
XLogP3.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892457) is N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is ICBIOOZKSSDXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-13-2-4-14(5-3-13)11-23-18(27)15-6-8-26(9-7-15)17-10-16(19(20,21)22)24-12-25-17/h2-5,10,12,15H,6-9,11H2,1H3,(H,23,27).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).