8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine

C27H29F3N4O2S — CID 164878241

IUPAC8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCNc1ccc(C(F)(F)F)cn1.O=C1NCCn2c1cc(-c1ccc(SC3CCCCC3)cc1)cc2=O
InChIInChI=1S/C20H22N2O2S.C7H7F3N2/c23-19-13-15(12-18-20(24)21-10-11-22(18)19)14-6-8-17(9-7-14)25-16-4-2-1-3-5-16;1-11-6-3-2-5(4-12-6)7(8,9)10/h6-9,12-13,16H,1-5,10-11H2,(H,21,24);2-4H,1H3,(H,11,12)
InChIKeyIWXPAIQNCOQCPN-UHFFFAOYSA-N
MW530.62 g/mol
LogP5.83
Rot. Bonds4

About 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine

8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878241) has the molecular formula C27H29F3N4O2S and a molecular weight of 530.62 g/mol. Its IUPAC name is 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878241
Molecular FormulaC27H29F3N4O2S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC Name8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCNc1ccc(C(F)(F)F)cn1.O=C1NCCn2c1cc(-c1ccc(SC3CCCCC3)cc1)cc2=O
InChIInChI=1S/C20H22N2O2S.C7H7F3N2/c23-19-13-15(12-18-20(24)21-10-11-22(18)19)14-6-8-17(9-7-14)25-16-4-2-1-3-5-16;1-11-6-3-2-5(4-12-6)7(8,9)10/h6-9,12-13,16H,1-5,10-11H2,(H,21,24);2-4H,1H3,(H,11,12)
InChIKeyIWXPAIQNCOQCPN-UHFFFAOYSA-N
XLogP5.83
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 164878241) is 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine is CNc1ccc(C(F)(F)F)cn1.O=C1NCCn2c1cc(-c1ccc(SC3CCCCC3)cc1)cc2=O.
What is the InChIKey of 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is IWXPAIQNCOQCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S.C7H7F3N2/c23-19-13-15(12-18-20(24)21-10-11-22(18)19)14-6-8-17(9-7-14)25-16-4-2-1-3-5-16;1-11-6-3-2-5(4-12-6)7(8,9)10/h6-9,12-13,16H,1-5,10-11H2,(H,21,24);2-4H,1H3,(H,11,12).
What are the key properties of 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine?
8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 530.62 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-cyclohexylsulfanylphenyl)-3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,6-dione;N-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).