5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide

C28H37F4N3O3S — CID 146357537

IUPAC5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide
SMILESCC(C)(C)NS(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)c(F)n2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H37F4N3O3S/c1-27(2,3)34-39(37)24-10-9-19(15-22(24)28(30,31)32)23-16-21(26(36)33-20-11-13-38-14-12-20)25(29)35(23)17-18-7-5-4-6-8-18/h9-10,15-16,18,20,34H,4-8,11-14,17H2,1-3H3,(H,33,36)
InChIKeyQXOIXBCDXNFTPY-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.21
Rot. Bonds7

About 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide

5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide (PubChem CID 146357537) has the molecular formula C28H37F4N3O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide
PubChem CID146357537
Molecular FormulaC28H37F4N3O3S
Molecular Weight571.68 g/mol
Exact Mass571.25
IUPAC Name5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide
SMILESCC(C)(C)NS(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)c(F)n2CC2CCCCC2)cc1C(F)(F)F
InChIInChI=1S/C28H37F4N3O3S/c1-27(2,3)34-39(37)24-10-9-19(15-22(24)28(30,31)32)23-16-21(26(36)33-20-11-13-38-14-12-20)25(29)35(23)17-18-7-5-4-6-8-18/h9-10,15-16,18,20,34H,4-8,11-14,17H2,1-3H3,(H,33,36)
InChIKeyQXOIXBCDXNFTPY-UHFFFAOYSA-N
XLogP6.21
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 146357478
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
CID 144567397
1-(cyclohexylmethyl)-N-(1-hydroxy-8-oxa-2-azaspiro[4.5]decan-4-yl)-2-methyl-5-[4-(pentan-2-ylsulfamoyl)-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 149144681
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194
5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71581820
5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998991
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
5-[3-tert-butyl-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-thiazole-2-carboxamide
CID 118188744
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081

Frequently Asked Questions

What is the IUPAC name of 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide (CID 146357537) is 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide is CC(C)(C)NS(=O)c1ccc(-c2cc(C(=O)NC3CCOCC3)c(F)n2CC2CCCCC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide?
The InChIKey is QXOIXBCDXNFTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4N3O3S/c1-27(2,3)34-39(37)24-10-9-19(15-22(24)28(30,31)32)23-16-21(26(36)33-20-11-13-38-14-12-20)25(29)35(23)17-18-7-5-4-6-8-18/h9-10,15-16,18,20,34H,4-8,11-14,17H2,1-3H3,(H,33,36).
What are the key properties of 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide?
5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide has a molecular weight of 571.68 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-tert-butylsulfinamoyl-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-fluoro-N-(oxan-4-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 146357537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).