benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

C32H30BrF4NO4 — CID 172618190

IUPACbenzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C[C@@H](OCC2CC2)C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C32H30BrF4NO4/c33-23-11-8-21(9-12-23)25-15-24(41-17-20-6-7-20)16-26(29(25)31(40)42-18-19-4-2-1-3-5-19)30(39)38-28-13-10-22(14-27(28)34)32(35,36)37/h1-5,8-14,20,24-26,29H,6-7,15-18H2,(H,38,39)/t24-,25-,26-,29-/m1/s1
InChIKeyJVOOJASFKIERMD-GSTLAZBSSA-N
MW648.49 g/mol
LogP7.89
Rot. Bonds9

About benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate

benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 172618190) has the molecular formula C32H30BrF4NO4 and a molecular weight of 648.49 g/mol. Its IUPAC name is benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
PubChem CID172618190
Molecular FormulaC32H30BrF4NO4
Molecular Weight648.49 g/mol
Exact Mass647.13
IUPAC Namebenzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C[C@@H](OCC2CC2)C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C32H30BrF4NO4/c33-23-11-8-21(9-12-23)25-15-24(41-17-20-6-7-20)16-26(29(25)31(40)42-18-19-4-2-1-3-5-19)30(39)38-28-13-10-22(14-27(28)34)32(35,36)37/h1-5,8-14,20,24-26,29H,6-7,15-18H2,(H,38,39)/t24-,25-,26-,29-/m1/s1
InChIKeyJVOOJASFKIERMD-GSTLAZBSSA-N
XLogP7.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.49
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromophenyl)-5-(cyclopropylmethoxy)-N-[2-fluoro-4-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide;formic acid
CID 172618580
(1S,2R,4R,6S)-2-(4-bromophenyl)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-hydroxy-4-(oxan-4-ylmethoxy)cyclohexane-1-carboxylic acid
CID 172618799
benzyl (1R,2S,6R)-2-[4-[(1,2-dimethylbenzimidazol-5-yl)sulfonyl-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-4-oxocyclohexane-1-carboxylate
CID 172618815
(1R,2S,6R)-2-[4-[benzenesulfonyl(methyl)amino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618028
(1R,2S,4R,6R)-2-[4-[(2,3-dimethylimidazo[4,5-b]pyridin-6-yl)sulfonyl-methylamino]phenyl]-4-ethoxy-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618771
(1R,2R,6S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]-6-(4-thiophen-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 172618552
N-(4-bromo-2-iodophenyl)-4-(phenylmethoxymethyl)cyclohexane-1-carboxamide
CID 164566869
(1R,2S,6R)-2-[4-(4-cyanothiophen-3-yl)phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 172618274
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-[2-(oxan-4-yloxymethyl)phenyl]phenyl]cyclohexane-1-carboxamide
CID 172618244
N-[2-fluoro-4-(trifluoromethyl)phenyl]-3-[4-(methylamino)phenyl]-5-propoxycyclohexane-1-carboxamide
CID 172617773

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate (CID 172618190) is benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is O=C(OCc1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)C[C@@H](OCC2CC2)C[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
The InChIKey is JVOOJASFKIERMD-GSTLAZBSSA-N. The full InChI is InChI=1S/C32H30BrF4NO4/c33-23-11-8-21(9-12-23)25-15-24(41-17-20-6-7-20)16-26(29(25)31(40)42-18-19-4-2-1-3-5-19)30(39)38-28-13-10-22(14-27(28)34)32(35,36)37/h1-5,8-14,20,24-26,29H,6-7,15-18H2,(H,38,39)/t24-,25-,26-,29-/m1/s1.
What are the key properties of benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate?
benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 648.49 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,4R,6R)-2-(4-bromophenyl)-4-(cyclopropylmethoxy)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 172618190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).