1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one

C29H35F3N2O4S2 — CID 91021749

IUPAC1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)C)CC[C@@H]2N2CCC(c3cccc(OC(F)(F)F)c3)=CC2=O)cc1
InChIInChI=1S/C29H35F3N2O4S2/c1-19(2)33-23-7-12-27(22(15-23)18-40(36,37)26-10-8-25(39-3)9-11-26)34-14-13-21(17-28(34)35)20-5-4-6-24(16-20)38-29(30,31)32/h4-6,8-11,16-17,19,22-23,27,33H,7,12-15,18H2,1-3H3/t22-,23+,27+/m1/s1
InChIKeySUEPRZXVCSVJGL-KHVXQDHOSA-N
MW596.74 g/mol
LogP5.93
Rot. Bonds9

About 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one

1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one (PubChem CID 91021749) has the molecular formula C29H35F3N2O4S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one
PubChem CID91021749
Molecular FormulaC29H35F3N2O4S2
Molecular Weight596.74 g/mol
Exact Mass596.20
IUPAC Name1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one
SMILESCSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)C)CC[C@@H]2N2CCC(c3cccc(OC(F)(F)F)c3)=CC2=O)cc1
InChIInChI=1S/C29H35F3N2O4S2/c1-19(2)33-23-7-12-27(22(15-23)18-40(36,37)26-10-8-25(39-3)9-11-26)34-14-13-21(17-28(34)35)20-5-4-6-24(16-20)38-29(30,31)32/h4-6,8-11,16-17,19,22-23,27,33H,7,12-15,18H2,1-3H3/t22-,23+,27+/m1/s1
InChIKeySUEPRZXVCSVJGL-KHVXQDHOSA-N
XLogP5.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one?
The IUPAC name of 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one (CID 91021749) is 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one.
What is the SMILES notation for 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one?
The canonical SMILES for 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one is CSc1ccc(S(=O)(=O)C[C@H]2C[C@@H](NC(C)C)CC[C@@H]2N2CCC(c3cccc(OC(F)(F)F)c3)=CC2=O)cc1.
What is the InChIKey of 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one?
The InChIKey is SUEPRZXVCSVJGL-KHVXQDHOSA-N. The full InChI is InChI=1S/C29H35F3N2O4S2/c1-19(2)33-23-7-12-27(22(15-23)18-40(36,37)26-10-8-25(39-3)9-11-26)34-14-13-21(17-28(34)35)20-5-4-6-24(16-20)38-29(30,31)32/h4-6,8-11,16-17,19,22-23,27,33H,7,12-15,18H2,1-3H3/t22-,23+,27+/m1/s1.
What are the key properties of 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one?
1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one has a molecular weight of 596.74 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]-4-(propan-2-ylamino)cyclohexyl]-4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyridin-6-one is sourced from PubChem (CID 91021749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).