benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate

C35H30F6N4O4S — CID 130305815

IUPACbenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C35H30F6N4O4S/c1-20-10-12-25(13-11-20)50(47,48)45-18-27(26-14-22(36)15-29(37)32(26)45)31-28(35(39,40)41)17-30(38)33(44-31)42-23-8-5-9-24(16-23)43-34(46)49-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,42,44)(H,43,46)/t23-,24+/m0/s1
InChIKeyDTSMIBOTXQWSMF-BJKOFHAPSA-N
MW716.70 g/mol
LogP8.33
Rot. Bonds8

About benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate

benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate (PubChem CID 130305815) has the molecular formula C35H30F6N4O4S and a molecular weight of 716.70 g/mol. Its IUPAC name is benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate
PubChem CID130305815
Molecular FormulaC35H30F6N4O4S
Molecular Weight716.70 g/mol
Exact Mass716.19
IUPAC Namebenzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1
InChIInChI=1S/C35H30F6N4O4S/c1-20-10-12-25(13-11-20)50(47,48)45-18-27(26-14-22(36)15-29(37)32(26)45)31-28(35(39,40)41)17-30(38)33(44-31)42-23-8-5-9-24(16-23)43-34(46)49-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,42,44)(H,43,46)/t23-,24+/m0/s1
InChIKeyDTSMIBOTXQWSMF-BJKOFHAPSA-N
XLogP8.33
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.70
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate (CID 130305815) is benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)OCc5ccccc5)C4)c(F)cc3C(F)(F)F)c3cc(F)cc(F)c32)cc1.
What is the InChIKey of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate?
The InChIKey is DTSMIBOTXQWSMF-BJKOFHAPSA-N. The full InChI is InChI=1S/C35H30F6N4O4S/c1-20-10-12-25(13-11-20)50(47,48)45-18-27(26-14-22(36)15-29(37)32(26)45)31-28(35(39,40)41)17-30(38)33(44-31)42-23-8-5-9-24(16-23)43-34(46)49-19-21-6-3-2-4-7-21/h2-4,6-7,10-15,17-18,23-24H,5,8-9,16,19H2,1H3,(H,42,44)(H,43,46)/t23-,24+/m0/s1.
What are the key properties of benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate?
benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate has a molecular weight of 716.70 g/mol, XLogP of 8.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S)-3-[[6-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 130305815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).