[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate

C21H22F6N4O6S — CID 89497424

IUPAC[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate
SMILESCC(O)(CNC(=O)Oc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(OCC(F)(F)F)nc1C(F)(F)F)C1CC1
InChIInChI=1S/C21H22F6N4O6S/c1-19(33,12-5-6-12)9-28-18(32)37-17-15(21(25,26)27)30-16(36-10-20(22,23)24)14(29-17)11-3-7-13(8-4-11)31-38(2,34)35/h3-4,7-8,12,31,33H,5-6,9-10H2,1-2H3,(H,28,32)
InChIKeyVTARSCQFQRLHSP-UHFFFAOYSA-N
MW572.48 g/mol
LogP3.72
Rot. Bonds9

About [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate

[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate (PubChem CID 89497424) has the molecular formula C21H22F6N4O6S and a molecular weight of 572.48 g/mol. Its IUPAC name is [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate.

Molecular Properties

Compound Name[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate
PubChem CID89497424
Molecular FormulaC21H22F6N4O6S
Molecular Weight572.48 g/mol
Exact Mass572.12
IUPAC Name[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate
SMILESCC(O)(CNC(=O)Oc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(OCC(F)(F)F)nc1C(F)(F)F)C1CC1
InChIInChI=1S/C21H22F6N4O6S/c1-19(33,12-5-6-12)9-28-18(32)37-17-15(21(25,26)27)30-16(36-10-20(22,23)24)14(29-17)11-3-7-13(8-4-11)31-38(2,34)35/h3-4,7-8,12,31,33H,5-6,9-10H2,1-2H3,(H,28,32)
InChIKeyVTARSCQFQRLHSP-UHFFFAOYSA-N
XLogP3.72
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.48
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate?
The IUPAC name of [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate (CID 89497424) is [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate.
What is the SMILES notation for [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate?
The canonical SMILES for [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate is CC(O)(CNC(=O)Oc1nc(-c2ccc(NS(C)(=O)=O)cc2)c(OCC(F)(F)F)nc1C(F)(F)F)C1CC1.
What is the InChIKey of [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate?
The InChIKey is VTARSCQFQRLHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O6S/c1-19(33,12-5-6-12)9-28-18(32)37-17-15(21(25,26)27)30-16(36-10-20(22,23)24)14(29-17)11-3-7-13(8-4-11)31-38(2,34)35/h3-4,7-8,12,31,33H,5-6,9-10H2,1-2H3,(H,28,32).
What are the key properties of [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate?
[6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate has a molecular weight of 572.48 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(methanesulfonamido)phenyl]-5-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)pyrazin-2-yl] N-(2-cyclopropyl-2-hydroxypropyl)carbamate is sourced from PubChem (CID 89497424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).