[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate

C27H34F3NO2 — CID 134926488

IUPAC[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
SMILESCc1ccc(C(F)(F)F)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C27H34F3NO2/c1-17-11-14-22(19(3)20-9-7-6-8-10-20)24(15-17)33-26(32)25(31(4)5)23-16-21(27(28,29)30)13-12-18(23)2/h6-10,12-13,16-17,19,22,24-25H,11,14-15H2,1-5H3/t17-,19-,22+,24-,25+/m1/s1
InChIKeyCXFNGCZDEVXRHM-DQFUJXRXSA-N
MW461.57 g/mol
LogP6.77
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate

[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate (PubChem CID 134926488) has the molecular formula C27H34F3NO2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
PubChem CID134926488
Molecular FormulaC27H34F3NO2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
SMILESCc1ccc(C(F)(F)F)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C
InChIInChI=1S/C27H34F3NO2/c1-17-11-14-22(19(3)20-9-7-6-8-10-20)24(15-17)33-26(32)25(31(4)5)23-16-21(27(28,29)30)13-12-18(23)2/h6-10,12-13,16-17,19,22,24-25H,11,14-15H2,1-5H3/t17-,19-,22+,24-,25+/m1/s1
InChIKeyCXFNGCZDEVXRHM-DQFUJXRXSA-N
XLogP6.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate with MolForge

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Related Compounds

2-[4-[[(4-Tert-butylcyclohexyl)-(3-methylbutyl)amino]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57393663
2-[4-[4-Methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397214
(3R)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
CID 101234235
(3S)-4-benzyl-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluorophenyl)morpholin-2-one
CID 101234236
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2R)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134927139
Ethyl 2-(diethylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 135003126
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-(4-fluorophenyl)acetate
CID 12971694
[4-[4-[(Dimethylamino)methyl]phenyl]cyclohexyl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 15284557
2-Dimethylamino-2-(p-isobutylphenyl)propionic acid-2,2,2-trifluoroethyl ester
CID 21323307
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 45130562
ethyl (2R)-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[1-[1-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]phenyl]pentanoate
CID 57665915

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate (CID 134926488) is [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate is Cc1ccc(C(F)(F)F)cc1[C@@H](C(=O)O[C@@H]1C[C@H](C)CC[C@H]1[C@H](C)c1ccccc1)N(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is CXFNGCZDEVXRHM-DQFUJXRXSA-N. The full InChI is InChI=1S/C27H34F3NO2/c1-17-11-14-22(19(3)20-9-7-6-8-10-20)24(15-17)33-26(32)25(31(4)5)23-16-21(27(28,29)30)13-12-18(23)2/h6-10,12-13,16-17,19,22,24-25H,11,14-15H2,1-5H3/t17-,19-,22+,24-,25+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate?
[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 461.57 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl] (2S)-2-(dimethylamino)-2-[2-methyl-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134926488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).