tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate

C26H33ClF3NO3S — CID 68588132

IUPACtert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
SMILESCCCC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClF3NO3S/c1-5-13-25(17-32,31-23(33)34-24(2,3)4)14-7-8-18-11-12-21(16-22(18)27)35-20-10-6-9-19(15-20)26(28,29)30/h6,9-12,15-16,32H,5,7-8,13-14,17H2,1-4H3,(H,31,33)
InChIKeyMMTVZRHLKOHKBY-UHFFFAOYSA-N
MW532.07 g/mol
LogP7.89
Rot. Bonds10

About tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate

tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate (PubChem CID 68588132) has the molecular formula C26H33ClF3NO3S and a molecular weight of 532.07 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
PubChem CID68588132
Molecular FormulaC26H33ClF3NO3S
Molecular Weight532.07 g/mol
Exact Mass531.18
IUPAC Nametert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
SMILESCCCC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33ClF3NO3S/c1-5-13-25(17-32,31-23(33)34-24(2,3)4)14-7-8-18-11-12-21(16-22(18)27)35-20-10-6-9-19(15-20)26(28,29)30/h6,9-12,15-16,32H,5,7-8,13-14,17H2,1-4H3,(H,31,33)
InChIKeyMMTVZRHLKOHKBY-UHFFFAOYSA-N
XLogP7.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.07
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 67106091
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
CID 68588401
(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-1-phosphanylpentan-2-amine
CID 141196798
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylheptanoic acid
CID 68588142
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-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
CID 67287255
tert-butyl N-[2-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4,6-dihydroxyhexan-2-yl]carbamate
CID 67076983
tert-butyl N-[7-[2-chloro-4-(3-phenylmethoxyphenyl)sulfanylphenyl]-4-(hydroxymethyl)hept-2-en-4-yl]carbamate
CID 91004743
ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25029834
tert-butyl N-[5-[2-chloro-4-(3-phenylmethoxyphenoxy)phenyl]-1-hydroxy-2-(methoxymethyl)pentan-2-yl]carbamate
CID 59837309
tert-butyl N-[4-[2-chloro-4-(3-methylphenyl)sulfanylphenyl]-1-hydroxybutan-2-yl]carbamate
CID 71015945
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
CID 25029594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate (CID 68588132) is tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate is CCCC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate?
The InChIKey is MMTVZRHLKOHKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClF3NO3S/c1-5-13-25(17-32,31-23(33)34-24(2,3)4)14-7-8-18-11-12-21(16-22(18)27)35-20-10-6-9-19(15-20)26(28,29)30/h6,9-12,15-16,32H,5,7-8,13-14,17H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate?
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate has a molecular weight of 532.07 g/mol, XLogP of 7.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate is sourced from PubChem (CID 68588132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).