N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C20H24F4N2O4S — CID 69287255

IUPACN-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)S(=O)(=O)C[C@H]1C=C(F)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F4N2O4S/c1-12(2)31(29,30)11-14-9-16(21)6-7-17(14)26-18(27)10-25-19(28)13-4-3-5-15(8-13)20(22,23)24/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3,(H,25,28)(H,26,27)/t14-,17+/m1/s1
InChIKeyFRPVBRPBPVUETD-PBHICJAKSA-N
MW464.48 g/mol
LogP3.01
Rot. Bonds7

About N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69287255) has the molecular formula C20H24F4N2O4S and a molecular weight of 464.48 g/mol. Its IUPAC name is N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69287255
Molecular FormulaC20H24F4N2O4S
Molecular Weight464.48 g/mol
Exact Mass464.14
IUPAC NameN-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(C)S(=O)(=O)C[C@H]1C=C(F)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H24F4N2O4S/c1-12(2)31(29,30)11-14-9-16(21)6-7-17(14)26-18(27)10-25-19(28)13-4-3-5-15(8-13)20(22,23)24/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3,(H,25,28)(H,26,27)/t14-,17+/m1/s1
InChIKeyFRPVBRPBPVUETD-PBHICJAKSA-N
XLogP3.01
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099
N-[2-oxo-2-[[2-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 22143232
N-[2-[[(1S,2S,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286674
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 59556091
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57402254
N-[2-[[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398591
N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-(ethylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285754
N-[2-(azetidin-3-ylamino)-2-oxoethyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 66750350

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69287255) is N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(C)S(=O)(=O)C[C@H]1C=C(F)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FRPVBRPBPVUETD-PBHICJAKSA-N. The full InChI is InChI=1S/C20H24F4N2O4S/c1-12(2)31(29,30)11-14-9-16(21)6-7-17(14)26-18(27)10-25-19(28)13-4-3-5-15(8-13)20(22,23)24/h3-5,8-9,12,14,17H,6-7,10-11H2,1-2H3,(H,25,28)(H,26,27)/t14-,17+/m1/s1.
What are the key properties of N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 464.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2S)-4-fluoro-2-(propan-2-ylsulfonylmethyl)cyclohex-3-en-1-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69287255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).