[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate

C28H23F5N6O4S — CID 136629960

IUPAC[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCS/C(=N\c1c(F)cccc1F)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H23F5N6O4S/c1-16(2)25(40)42-15-44-27(36-23-21(29)4-3-5-22(23)30)37-26(41)35-18-8-6-17(7-9-18)24-34-14-39(38-24)19-10-12-20(13-11-19)43-28(31,32)33/h3-14,16H,15H2,1-2H3,(H2,35,36,37,41)
InChIKeyYPSGMXAMADUPGM-UHFFFAOYSA-N
MW634.59 g/mol
LogP6.81
Rot. Bonds8

About [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate

[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate (PubChem CID 136629960) has the molecular formula C28H23F5N6O4S and a molecular weight of 634.59 g/mol. Its IUPAC name is [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate.

Molecular Properties

Compound Name[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
PubChem CID136629960
Molecular FormulaC28H23F5N6O4S
Molecular Weight634.59 g/mol
Exact Mass634.14
IUPAC Name[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCS/C(=N\c1c(F)cccc1F)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C28H23F5N6O4S/c1-16(2)25(40)42-15-44-27(36-23-21(29)4-3-5-22(23)30)37-26(41)35-18-8-6-17(7-9-18)24-34-14-39(38-24)19-10-12-20(13-11-19)43-28(31,32)33/h3-14,16H,15H2,1-2H3,(H2,35,36,37,41)
InChIKeyYPSGMXAMADUPGM-UHFFFAOYSA-N
XLogP6.81
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate with MolForge

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Related Compounds

[N'-(4-methoxy-2-methylphenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate
CID 136629963
[N-[[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]-N'-(2-propan-2-ylphenyl)carbamimidoyl]sulfanylmethyl 2-methylpropanoate
CID 136620024
1-[N'-(2-propan-2-ylphenyl)carbamimidoyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 137103862
[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate
CID 136629966
1-[(2-ethylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71487877
1-[(2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 71488153
1-[(3-methyl-2-propan-2-ylphenyl)carbamothioyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 89381997
1-[2-(trifluoromethoxy)phenyl]-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]urea
CID 118675094
(2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853713
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342
4-fluoro-3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677314

Frequently Asked Questions

What is the IUPAC name of [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The IUPAC name of [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate (CID 136629960) is [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate.
What is the SMILES notation for [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The canonical SMILES for [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate is CC(C)C(=O)OCS/C(=N\c1c(F)cccc1F)NC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
The InChIKey is YPSGMXAMADUPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F5N6O4S/c1-16(2)25(40)42-15-44-27(36-23-21(29)4-3-5-22(23)30)37-26(41)35-18-8-6-17(7-9-18)24-34-14-39(38-24)19-10-12-20(13-11-19)43-28(31,32)33/h3-14,16H,15H2,1-2H3,(H2,35,36,37,41).
What are the key properties of [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate?
[N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate has a molecular weight of 634.59 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2,6-difluorophenyl)-N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-methylpropanoate is sourced from PubChem (CID 136629960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).