N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

C18H18ClF3N4O — CID 91892451

IUPACN-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1Cl
InChIInChI=1S/C18H18ClF3N4O/c1-11-2-3-13(8-14(11)19)25-17(27)12-4-6-26(7-5-12)16-9-15(18(20,21)22)23-10-24-16/h2-3,8-10,12H,4-7H2,1H3,(H,25,27)
InChIKeyHYLVIRQSPRHSQU-UHFFFAOYSA-N
MW398.82 g/mol
LogP4.31
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide

N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 91892451) has the molecular formula C18H18ClF3N4O and a molecular weight of 398.82 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID91892451
Molecular FormulaC18H18ClF3N4O
Molecular Weight398.82 g/mol
Exact Mass398.11
IUPAC NameN-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1Cl
InChIInChI=1S/C18H18ClF3N4O/c1-11-2-3-13(8-14(11)19)25-17(27)12-4-6-26(7-5-12)16-9-15(18(20,21)22)23-10-24-16/h2-3,8-10,12H,4-7H2,1H3,(H,25,27)
InChIKeyHYLVIRQSPRHSQU-UHFFFAOYSA-N
XLogP4.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.82
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide (CID 91892451) is N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3cc(C(F)(F)F)ncn3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is HYLVIRQSPRHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O/c1-11-2-3-13(8-14(11)19)25-17(27)12-4-6-26(7-5-12)16-9-15(18(20,21)22)23-10-24-16/h2-3,8-10,12H,4-7H2,1H3,(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide?
N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 398.82 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 91892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).