methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

C37H36F7N5O6S — CID 123221215

IUPACmethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C37H36F7N5O6S/c1-21-17-45-18-27(49(21)56(52,53)29-12-10-28(11-13-29)55-37(42,43)44)4-3-5-30-31(41)19-46-20-32(30)47-35(50)34(48-36(51)54-2)33(22-6-8-24(38)9-7-22)23-14-25(39)16-26(40)15-23/h6-16,19-21,27,33-34,45H,3-5,17-18H2,1-2H3,(H,47,50)(H,48,51)
InChIKeyXFGFKDRLXVMRKV-UHFFFAOYSA-N
MW811.78 g/mol
LogP6.41
Rot. Bonds13

About methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate

methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (PubChem CID 123221215) has the molecular formula C37H36F7N5O6S and a molecular weight of 811.78 g/mol. Its IUPAC name is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
PubChem CID123221215
Molecular FormulaC37H36F7N5O6S
Molecular Weight811.78 g/mol
Exact Mass811.23
IUPAC Namemethyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C37H36F7N5O6S/c1-21-17-45-18-27(49(21)56(52,53)29-12-10-28(11-13-29)55-37(42,43)44)4-3-5-30-31(41)19-46-20-32(30)47-35(50)34(48-36(51)54-2)33(22-6-8-24(38)9-7-22)23-14-25(39)16-26(40)15-23/h6-16,19-21,27,33-34,45H,3-5,17-18H2,1-2H3,(H,47,50)(H,48,51)
InChIKeyXFGFKDRLXVMRKV-UHFFFAOYSA-N
XLogP6.41
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.78
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate (CID 123221215) is methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is COC(=O)NC(C(=O)Nc1cncc(F)c1CCCC1CNCC(C)N1S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
The InChIKey is XFGFKDRLXVMRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F7N5O6S/c1-21-17-45-18-27(49(21)56(52,53)29-12-10-28(11-13-29)55-37(42,43)44)4-3-5-30-31(41)19-46-20-32(30)47-35(50)34(48-36(51)54-2)33(22-6-8-24(38)9-7-22)23-14-25(39)16-26(40)15-23/h6-16,19-21,27,33-34,45H,3-5,17-18H2,1-2H3,(H,47,50)(H,48,51).
What are the key properties of methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate?
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate has a molecular weight of 811.78 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[6-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123221215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).