tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate

C22H32F3NO4S — CID 67134951

IUPACtert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1
InChIInChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(28)26-10-9-19(27)16-11-17(29-22(23,24)25)13-18(12-16)31-14-15-7-5-4-6-8-15/h11-13,15,19,27H,4-10,14H2,1-3H3,(H,26,28)
InChIKeyCIZWWOBBLIAQMD-UHFFFAOYSA-N
MW463.56 g/mol
LogP6.21
Rot. Bonds8

About tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate

tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate (PubChem CID 67134951) has the molecular formula C22H32F3NO4S and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate
PubChem CID67134951
Molecular FormulaC22H32F3NO4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC Nametert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1
InChIInChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(28)26-10-9-19(27)16-11-17(29-22(23,24)25)13-18(12-16)31-14-15-7-5-4-6-8-15/h11-13,15,19,27H,4-10,14H2,1-3H3,(H,26,28)
InChIKeyCIZWWOBBLIAQMD-UHFFFAOYSA-N
XLogP6.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3-(cyclohexylmethylsulfonyl)-5-fluorophenyl]-3-hydroxypropyl]carbamate
CID 67130435
tert-butyl N-(cyclohexylmethyl)-N-[3-[1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 91141111
tert-butyl N-(cyclohexylmethyl)-N-[3-[(1R)-1-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]carbamate
CID 86641455
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
CID 131733435
tert-butyl N-[(3S)-3-cyclohexyl-3-hydroxypropyl]carbamate
CID 129387440
[3-[3-[cyclohexylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-3-hydroxypropyl]carbamic acid
CID 67296417
tert-butyl N-[3-hydroxy-3-[3-(2-phenylethylsulfanyl)phenyl]propyl]carbamate
CID 67130399
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate (CID 67134951) is tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCCC(O)c1cc(OC(F)(F)F)cc(SCC2CCCCC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate?
The InChIKey is CIZWWOBBLIAQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(28)26-10-9-19(27)16-11-17(29-22(23,24)25)13-18(12-16)31-14-15-7-5-4-6-8-15/h11-13,15,19,27H,4-10,14H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate has a molecular weight of 463.56 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(cyclohexylmethylsulfanyl)-5-(trifluoromethoxy)phenyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 67134951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).