tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate

C24H29ClF3NO4S — CID 67076983

IUPACtert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(4,14-16(31)10-11-30)19-9-8-18(13-20(19)25)34-17-7-5-6-15(12-17)24(26,27)28/h5-9,12-13,16,30-31H,10-11,14H2,1-4H3,(H,29,32)
InChIKeyILMRKBGGQYPOIY-UHFFFAOYSA-N
MW520.01 g/mol
LogP6.38
Rot. Bonds8

About tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate

tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate (PubChem CID 67076983) has the molecular formula C24H29ClF3NO4S and a molecular weight of 520.01 g/mol. Its IUPAC name is tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
PubChem CID67076983
Molecular FormulaC24H29ClF3NO4S
Molecular Weight520.01 g/mol
Exact Mass519.15
IUPAC Nametert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(4,14-16(31)10-11-30)19-9-8-18(13-20(19)25)34-17-7-5-6-15(12-17)24(26,27)28/h5-9,12-13,16,30-31H,10-11,14H2,1-4H3,(H,29,32)
InChIKeyILMRKBGGQYPOIY-UHFFFAOYSA-N
XLogP6.38
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
CID 68588142
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
5-amino-5-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]hexane-1,3-diol;hydrochloride
CID 69468922
methyl 4-[3-(trifluoromethyl)phenyl]sulfanylbenzoate
CID 138972698
propyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-(trifluoromethyl)phenyl]hexanoate
CID 176654415
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
CID 71015945
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
[(4S)-6-[2-chloro-4-[2-(methoxymethoxy)-5-(trifluoromethyl)phenyl]sulfanylphenyl]-2,4-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]phosphonic acid
CID 67287828
tert-butyl N-[4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885987
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate (CID 67076983) is tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(CC(O)CCO)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate?
The InChIKey is ILMRKBGGQYPOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3NO4S/c1-22(2,3)33-21(32)29-23(4,14-16(31)10-11-30)19-9-8-18(13-20(19)25)34-17-7-5-6-15(12-17)24(26,27)28/h5-9,12-13,16,30-31H,10-11,14H2,1-4H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate?
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate has a molecular weight of 520.01 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate is sourced from PubChem (CID 67076983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).