1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide

C20H21F3N4O2S — CID 649304

IUPAC1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H21F3N4O2S/c1-12(18(29)27-9-7-14(8-10-27)17(24)28)30-19-25-15(13-5-3-2-4-6-13)11-16(26-19)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H2,24,28)
InChIKeyLDWIUEYSNCAJTO-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.37
Rot. Bonds5

About 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide

1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide (PubChem CID 649304) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
PubChem CID649304
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H21F3N4O2S/c1-12(18(29)27-9-7-14(8-10-27)17(24)28)30-19-25-15(13-5-3-2-4-6-13)11-16(26-19)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H2,24,28)
InChIKeyLDWIUEYSNCAJTO-UHFFFAOYSA-N
XLogP3.37
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide (CID 649304) is 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The InChIKey is LDWIUEYSNCAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-12(18(29)27-9-7-14(8-10-27)17(24)28)30-19-25-15(13-5-3-2-4-6-13)11-16(26-19)20(21,22)23/h2-6,11-12,14H,7-10H2,1H3,(H2,24,28).
What are the key properties of 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 649304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).