1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide

C33H42F3N3O2S2 — CID 144567411

IUPAC1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cn(-c3ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c3)c(CC3CCCCC3)c2C)cc1
InChIInChI=1S/C33H42F3N3O2S2/c1-6-42-26-15-12-24(13-16-26)20-37-31(40)27-21-39(29(22(27)2)18-23-10-8-7-9-11-23)25-14-17-30(28(19-25)33(34,35)36)43(41)38-32(3,4)5/h12-17,19,21,23,38H,6-11,18,20H2,1-5H3,(H,37,40)
InChIKeyZPOFHTZOWKCHIY-UHFFFAOYSA-N
MW633.85 g/mol
LogP8.38
Rot. Bonds10

About 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide

1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide (PubChem CID 144567411) has the molecular formula C33H42F3N3O2S2 and a molecular weight of 633.85 g/mol. Its IUPAC name is 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide
PubChem CID144567411
Molecular FormulaC33H42F3N3O2S2
Molecular Weight633.85 g/mol
Exact Mass633.27
IUPAC Name1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide
SMILESCCSc1ccc(CNC(=O)c2cn(-c3ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c3)c(CC3CCCCC3)c2C)cc1
InChIInChI=1S/C33H42F3N3O2S2/c1-6-42-26-15-12-24(13-16-26)20-37-31(40)27-21-39(29(22(27)2)18-23-10-8-7-9-11-23)25-14-17-30(28(19-25)33(34,35)36)43(41)38-32(3,4)5/h12-17,19,21,23,38H,6-11,18,20H2,1-5H3,(H,37,40)
InChIKeyZPOFHTZOWKCHIY-UHFFFAOYSA-N
XLogP8.38
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.85
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide?
The IUPAC name of 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide (CID 144567411) is 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide?
The canonical SMILES for 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide is CCSc1ccc(CNC(=O)c2cn(-c3ccc(S(=O)NC(C)(C)C)c(C(F)(F)F)c3)c(CC3CCCCC3)c2C)cc1.
What is the InChIKey of 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide?
The InChIKey is ZPOFHTZOWKCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N3O2S2/c1-6-42-26-15-12-24(13-16-26)20-37-31(40)27-21-39(29(22(27)2)18-23-10-8-7-9-11-23)25-14-17-30(28(19-25)33(34,35)36)43(41)38-32(3,4)5/h12-17,19,21,23,38H,6-11,18,20H2,1-5H3,(H,37,40).
What are the key properties of 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide?
1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide has a molecular weight of 633.85 g/mol, XLogP of 8.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-5-(cyclohexylmethyl)-N-[(4-ethylsulfanylphenyl)methyl]-4-methylpyrrole-3-carboxamide is sourced from PubChem (CID 144567411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).