methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate

C36H35ClF4N4O6S — CID 158295238

IUPACmethyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C36H35ClF4N4O6S/c1-50-35(47)44-34(33(23-10-12-26(37)13-11-23)24-6-5-7-28(18-24)51-36(39,40)41)32(46)19-25-20-43-22-31(38)30(25)15-14-27-21-42-16-17-45(27)52(48,49)29-8-3-2-4-9-29/h2-13,18,20,22,27,33-34,42H,14-17,19,21H2,1H3,(H,44,47)/t27-,33?,34+/m0/s1
InChIKeyGLVHICGDHIBCCL-FNHRJEOVSA-N
MW763.21 g/mol
LogP6.04
Rot. Bonds13

About methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate

methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate (PubChem CID 158295238) has the molecular formula C36H35ClF4N4O6S and a molecular weight of 763.21 g/mol. Its IUPAC name is methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
PubChem CID158295238
Molecular FormulaC36H35ClF4N4O6S
Molecular Weight763.21 g/mol
Exact Mass762.19
IUPAC Namemethyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C36H35ClF4N4O6S/c1-50-35(47)44-34(33(23-10-12-26(37)13-11-23)24-6-5-7-28(18-24)51-36(39,40)41)32(46)19-25-20-43-22-31(38)30(25)15-14-27-21-42-16-17-45(27)52(48,49)29-8-3-2-4-9-29/h2-13,18,20,22,27,33-34,42H,14-17,19,21H2,1H3,(H,44,47)/t27-,33?,34+/m0/s1
InChIKeyGLVHICGDHIBCCL-FNHRJEOVSA-N
XLogP6.04
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.21
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 154927751
N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
CID 149231303
methyl N-[1-[2-[2-[1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)-1-oxopropan-2-yl]carbamate
CID 123981162
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 121388535
(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
CID 154927410
methyl N-[(2S,3R)-1-[2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chloro-3-fluorophenyl)-6-(oxan-4-yl)-1-oxohexan-2-yl]carbamate
CID 154927529
methyl N-[1-[2-[2-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluoroanilino]-3-(4-chlorophenyl)-3-(6-methoxy-3-pyridinyl)-1-oxopropan-2-yl]carbamate
CID 123684551
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 144785857
methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate
CID 147463053
(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one
CID 158605254
methyl N-[(2S)-4-[(1R,2R)-2-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]cyclohexyl]-1-(4-chlorophenyl)-1-(oxan-4-yl)-3-oxobutan-2-yl]carbamate
CID 149371156

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate (CID 158295238) is methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate?
The InChIKey is GLVHICGDHIBCCL-FNHRJEOVSA-N. The full InChI is InChI=1S/C36H35ClF4N4O6S/c1-50-35(47)44-34(33(23-10-12-26(37)13-11-23)24-6-5-7-28(18-24)51-36(39,40)41)32(46)19-25-20-43-22-31(38)30(25)15-14-27-21-42-16-17-45(27)52(48,49)29-8-3-2-4-9-29/h2-13,18,20,22,27,33-34,42H,14-17,19,21H2,1H3,(H,44,47)/t27-,33?,34+/m0/s1.
What are the key properties of methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate?
methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate has a molecular weight of 763.21 g/mol, XLogP of 6.04, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 158295238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).