1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide

C28H26F4N2O4S — CID 174775091

IUPAC1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C1(C(=O)NCc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)CC=Cc1ccc(F)cc1
InChIInChI=1S/C28H26F4N2O4S/c1-34(39(36,37)17-3-5-20-7-11-24(29)12-8-20)27(15-16-27)26(35)33-19-21-4-2-6-23(18-21)22-9-13-25(14-10-22)38-28(30,31)32/h2-14,18H,15-17,19H2,1H3,(H,33,35)
InChIKeySWDPQTPNHHDHCS-UHFFFAOYSA-N
MW562.59 g/mol
LogP5.52
Rot. Bonds10

About 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide (PubChem CID 174775091) has the molecular formula C28H26F4N2O4S and a molecular weight of 562.59 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
PubChem CID174775091
Molecular FormulaC28H26F4N2O4S
Molecular Weight562.59 g/mol
Exact Mass562.15
IUPAC Name1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
SMILESCN(C1(C(=O)NCc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)CC=Cc1ccc(F)cc1
InChIInChI=1S/C28H26F4N2O4S/c1-34(39(36,37)17-3-5-20-7-11-24(29)12-8-20)27(15-16-27)26(35)33-19-21-4-2-6-23(18-21)22-9-13-25(14-10-22)38-28(30,31)32/h2-14,18H,15-17,19H2,1H3,(H,33,35)
InChIKeySWDPQTPNHHDHCS-UHFFFAOYSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethyl)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 174775094
1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 90384135
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide
CID 123810355
1-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119276278
1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122695955
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 142769065
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108908242
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[[3-(4-fluorophenyl)phenyl]methyl]oxane-4-carboxamide
CID 129453555
1-N-[(4-fluorophenyl)methyl]-1-N'-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975053
4-[4-[3-[3-(3,5-difluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;1-ethyl-N-hydroxy-4-[4-[3-(3-phenylphenyl)propoxy]phenyl]sulfonylpiperidine-4-carboxamide;4-[4-[3-[3-(4-fluorophenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide;N-hydroxy-4-[4-[3-[3-[4-(trifluoromethoxy)phenyl]phenyl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 157231750
[3-[4-(trifluoromethoxy)phenyl]phenyl]methylazanide
CID 157271933

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide (CID 174775091) is 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide is CN(C1(C(=O)NCc2cccc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)CC=Cc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is SWDPQTPNHHDHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O4S/c1-34(39(36,37)17-3-5-20-7-11-24(29)12-8-20)27(15-16-27)26(35)33-19-21-4-2-6-23(18-21)22-9-13-25(14-10-22)38-28(30,31)32/h2-14,18H,15-17,19H2,1H3,(H,33,35).
What are the key properties of 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide?
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 562.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 174775091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).