tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate

C20H28F3NO3 — CID 139448395

IUPACtert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
SMILESCc1cc([C@H]2CC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO3/c1-12-8-14(10-15(9-12)20(21,22)23)13-6-7-17(25)16(11-13)24(5)18(26)27-19(2,3)4/h8-10,13,16-17,25H,6-7,11H2,1-5H3/t13-,16-,17-/m0/s1
InChIKeyFXKYQZKCHCLVCW-JQFCIGGWSA-N
MW387.44 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate (PubChem CID 139448395) has the molecular formula C20H28F3NO3 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
PubChem CID139448395
Molecular FormulaC20H28F3NO3
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Nametert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate
SMILESCc1cc([C@H]2CC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H28F3NO3/c1-12-8-14(10-15(9-12)20(21,22)23)13-6-7-17(25)16(11-13)24(5)18(26)27-19(2,3)4/h8-10,13,16-17,25H,6-7,11H2,1-5H3/t13-,16-,17-/m0/s1
InChIKeyFXKYQZKCHCLVCW-JQFCIGGWSA-N
XLogP4.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097
Tert-butyl 3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 45074239
Tert-butyl 4-(3-hydroxypropyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57917520
Tert-butyl {2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl}methylcarbamate
CID 59536854
1-fluorobutyl (3R,4R)-3-hydroxy-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 69620551
tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate
CID 91806128
N-t-butyloxycarbonyl-(1,6-diphenyl-3,3-difluoro-4(R,S)-hydroxy-5(S)-amino-hexane)
CID 131717535
tert-butyl (2R,4R)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 134368149
Tert-butyl 4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 134377021
tert-butyl (4R)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 134377024
(1S,2S,5S)-N,N-dimethyl-2-propan-2-yloxy-5-[3-(trifluoromethyl)phenyl]cyclohexan-1-amine
CID 134429534
(1S,2S,4S)-2-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 134429949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate (CID 139448395) is tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate is Cc1cc([C@H]2CC[C@H](O)[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is FXKYQZKCHCLVCW-JQFCIGGWSA-N. The full InChI is InChI=1S/C20H28F3NO3/c1-12-8-14(10-15(9-12)20(21,22)23)13-6-7-17(25)16(11-13)24(5)18(26)27-19(2,3)4/h8-10,13,16-17,25H,6-7,11H2,1-5H3/t13-,16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 387.44 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,5S)-2-hydroxy-5-[3-methyl-5-(trifluoromethyl)phenyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 139448395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).