benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate

C35H43F3N2O4 — CID 162591151

IUPACbenzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate
SMILESCC(C(=O)OCc1ccccc1)[C@H](C)C1CCC(C2CC[C@@H]3[C@H](C2)[C@H]3C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H43F3N2O4/c1-21(22(2)34(43)44-20-23-7-4-3-5-8-23)24-11-13-25(14-12-24)26-15-16-29-30(17-26)32(29)33(42)39-19-31(41)40-28-10-6-9-27(18-28)35(36,37)38/h3-10,18,21-22,24-26,29-30,32H,11-17,19-20H2,1-2H3,(H,39,42)(H,40,41)/t21-,22?,24?,25?,26?,29+,30-,32-/m0/s1
InChIKeyYYFDLAGSOSBGRX-LODPVAORSA-N
MW612.73 g/mol
LogP7.24
Rot. Bonds10

About benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate

benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate (PubChem CID 162591151) has the molecular formula C35H43F3N2O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namebenzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate
PubChem CID162591151
Molecular FormulaC35H43F3N2O4
Molecular Weight612.73 g/mol
Exact Mass612.32
IUPAC Namebenzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate
SMILESCC(C(=O)OCc1ccccc1)[C@H](C)C1CCC(C2CC[C@@H]3[C@H](C2)[C@H]3C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C35H43F3N2O4/c1-21(22(2)34(43)44-20-23-7-4-3-5-8-23)24-11-13-25(14-12-24)26-15-16-29-30(17-26)32(29)33(42)39-19-31(41)40-28-10-6-9-27(18-28)35(36,37)38/h3-10,18,21-22,24-26,29-30,32H,11-17,19-20H2,1-2H3,(H,39,42)(H,40,41)/t21-,22?,24?,25?,26?,29+,30-,32-/m0/s1
InChIKeyYYFDLAGSOSBGRX-LODPVAORSA-N
XLogP7.24
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
(1R,5S)-3-(4-hydroxycyclohexyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550692
(5R)-3-cyclopenta-2,4-dien-1-yl-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 66550061
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 27036482
1-benzyl-1-[1-(3-methylbutyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 126696222
2-(4-propan-2-yloxyanilino)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54822451
N-(3-propan-2-yloxyphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 54833563
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate?
The IUPAC name of benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate (CID 162591151) is benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate.
What is the SMILES notation for benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate?
The canonical SMILES for benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate is CC(C(=O)OCc1ccccc1)[C@H](C)C1CCC(C2CC[C@@H]3[C@H](C2)[C@H]3C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate?
The InChIKey is YYFDLAGSOSBGRX-LODPVAORSA-N. The full InChI is InChI=1S/C35H43F3N2O4/c1-21(22(2)34(43)44-20-23-7-4-3-5-8-23)24-11-13-25(14-12-24)26-15-16-29-30(17-26)32(29)33(42)39-19-31(41)40-28-10-6-9-27(18-28)35(36,37)38/h3-10,18,21-22,24-26,29-30,32H,11-17,19-20H2,1-2H3,(H,39,42)(H,40,41)/t21-,22?,24?,25?,26?,29+,30-,32-/m0/s1.
What are the key properties of benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate?
benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate has a molecular weight of 612.73 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-2-methyl-3-[4-[(1S,6R,7S)-7-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]carbamoyl]-3-bicyclo[4.1.0]heptanyl]cyclohexyl]butanoate is sourced from PubChem (CID 162591151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).