1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide

C19H20ClF3N4OS — CID 91177355

IUPAC1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCSc1nc(Cl)cc(C(c2ccccc2)N2CC(C(N)=O)CCC2C(F)(F)F)n1
InChIInChI=1S/C19H20ClF3N4OS/c1-29-18-25-13(9-15(20)26-18)16(11-5-3-2-4-6-11)27-10-12(17(24)28)7-8-14(27)19(21,22)23/h2-6,9,12,14,16H,7-8,10H2,1H3,(H2,24,28)
InChIKeyLZEMUMBIHICTAT-UHFFFAOYSA-N
MW444.91 g/mol
LogP4.07
Rot. Bonds5

About 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide

1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 91177355) has the molecular formula C19H20ClF3N4OS and a molecular weight of 444.91 g/mol. Its IUPAC name is 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID91177355
Molecular FormulaC19H20ClF3N4OS
Molecular Weight444.91 g/mol
Exact Mass444.10
IUPAC Name1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCSc1nc(Cl)cc(C(c2ccccc2)N2CC(C(N)=O)CCC2C(F)(F)F)n1
InChIInChI=1S/C19H20ClF3N4OS/c1-29-18-25-13(9-15(20)26-18)16(11-5-3-2-4-6-11)27-10-12(17(24)28)7-8-14(27)19(21,22)23/h2-6,9,12,14,16H,7-8,10H2,1H3,(H2,24,28)
InChIKeyLZEMUMBIHICTAT-UHFFFAOYSA-N
XLogP4.07
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.91
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 91177355) is 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide is CSc1nc(Cl)cc(C(c2ccccc2)N2CC(C(N)=O)CCC2C(F)(F)F)n1.
What is the InChIKey of 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is LZEMUMBIHICTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4OS/c1-29-18-25-13(9-15(20)26-18)16(11-5-3-2-4-6-11)27-10-12(17(24)28)7-8-14(27)19(21,22)23/h2-6,9,12,14,16H,7-8,10H2,1H3,(H2,24,28).
What are the key properties of 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide?
1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 444.91 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)-phenylmethyl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 91177355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).