N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C25H27F6N3O6S — CID 87463349

IUPACN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F3N3O4S.C2HF3O2/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30);(H,6,7)/t16-,18+,20-;/m0./s1
InChIKeyJXDUYSHXAAWNGW-HHPHJXMXSA-N
MW611.56 g/mol
LogP3.15
Rot. Bonds7

About N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87463349) has the molecular formula C25H27F6N3O6S and a molecular weight of 611.56 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID87463349
Molecular FormulaC25H27F6N3O6S
Molecular Weight611.56 g/mol
Exact Mass611.15
IUPAC NameN-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26F3N3O4S.C2HF3O2/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30);(H,6,7)/t16-,18+,20-;/m0./s1
InChIKeyJXDUYSHXAAWNGW-HHPHJXMXSA-N
XLogP3.15
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.56
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[(1R,3R,4S)-4-amino-3-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10174422
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-(ethylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396901
N-[2-[[(1S,2S,4S)-4-acetamido-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90749168
N-[2-[[(1S,2S,4S)-4-(benzylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 90787082
N-[2-[[(1S,3S,4R)-3-(benzenesulfonylmethyl)-4-piperidin-1-ylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57398590
N-[2-[[(1S,2R,4R)-4-(dicyclopropylmethylamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10129330
N-[2-[[(1S,2R,4R)-4-(diaminomethylideneamino)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10196769
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,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[[(1S,2S,4R)-4-[cyclopropylmethyl(methyl)amino]-2-(ethylsulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285754
N-[2-oxo-2-[[(1S,2R,4R)-4-(propan-2-ylamino)-2-(propan-2-ylsulfonylmethyl)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 69286099

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 87463349) is N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](CS(=O)(=O)c2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JXDUYSHXAAWNGW-HHPHJXMXSA-N. The full InChI is InChI=1S/C23H26F3N3O4S.C2HF3O2/c24-23(25,26)17-6-4-5-15(11-17)22(31)28-13-21(30)29-20-10-9-18(27)12-16(20)14-34(32,33)19-7-2-1-3-8-19;3-2(4,5)1(6)7/h1-8,11,16,18,20H,9-10,12-14,27H2,(H,28,31)(H,29,30);(H,6,7)/t16-,18+,20-;/m0./s1.
What are the key properties of N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 611.56 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-4-amino-2-(benzenesulfonylmethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87463349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).