1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone

C27H26ClF3N4O5S — CID 147567667

IUPAC1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)C1(CO)CC1)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H26ClF3N4O5S/c28-20-7-5-19(6-8-20)26(11-12-26)35-23-32-22(33-24(34-23)40-16-27(29,30)31)13-17-1-3-18(4-2-17)21(37)14-41(38,39)25(15-36)9-10-25/h1-8,36H,9-16H2,(H,32,33,34,35)
InChIKeyFTXAGRWSVAVTIB-UHFFFAOYSA-N
MW611.04 g/mol
LogP4.28
Rot. Bonds12

About 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone

1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone (PubChem CID 147567667) has the molecular formula C27H26ClF3N4O5S and a molecular weight of 611.04 g/mol. Its IUPAC name is 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone.

Molecular Properties

Compound Name1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone
PubChem CID147567667
Molecular FormulaC27H26ClF3N4O5S
Molecular Weight611.04 g/mol
Exact Mass610.13
IUPAC Name1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone
SMILESO=C(CS(=O)(=O)C1(CO)CC1)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1
InChIInChI=1S/C27H26ClF3N4O5S/c28-20-7-5-19(6-8-20)26(11-12-26)35-23-32-22(33-24(34-23)40-16-27(29,30)31)13-17-1-3-18(4-2-17)21(37)14-41(38,39)25(15-36)9-10-25/h1-8,36H,9-16H2,(H,32,33,34,35)
InChIKeyFTXAGRWSVAVTIB-UHFFFAOYSA-N
XLogP4.28
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.04
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone with MolForge

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Related Compounds

2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-N,N-dimethyl-2-oxoethanesulfonamide
CID 153035858
1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-4,4-dimethyl-6-(1-propylcyclopropyl)sulfonylhexane-1,5-dione
CID 161040535
1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-(2-methoxyethylsulfonyl)-4,4-dimethylhexane-1,5-dione
CID 159556886
(2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-N-methylsulfonyl-4,9-dioxononanamide
CID 147047022
1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-N-cyclopropylsulfonylcyclopropane-1-carboxamide
CID 148756965
tert-butyl (2S)-9-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-methyl-4,9-dioxononanoate
CID 159984989
trans-(1R,2S)-1-[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3,3-dimethyl-2,6-dioxohexyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
CID 146984085
trans-(1R,2S)-1-[[6-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-6-oxohexanoyl]amino]-N-cyclobutylsulfonyl-2-cyclopropylcyclopropane-1-carboxamide
CID 161145016
trans-(1R,2S)-N-tert-butylsulfonyl-1-[7-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2,7-dioxoheptyl]-2-ethenylcyclopropane-1-carboxamide
CID 162028198
trans-(1R,2S)-N-tert-butylsulfonyl-1-[2-[1-[3-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-3-oxopropyl]cyclopropyl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
CID 159434877
2-N-[1-(4-chlorophenyl)cyclopropyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 141406789
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]methanone;tert-butyl 2-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159231142

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone?
The IUPAC name of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone (CID 147567667) is 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone.
What is the SMILES notation for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone?
The canonical SMILES for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone is O=C(CS(=O)(=O)C1(CO)CC1)c1ccc(Cc2nc(NC3(c4ccc(Cl)cc4)CC3)nc(OCC(F)(F)F)n2)cc1.
What is the InChIKey of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone?
The InChIKey is FTXAGRWSVAVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O5S/c28-20-7-5-19(6-8-20)26(11-12-26)35-23-32-22(33-24(34-23)40-16-27(29,30)31)13-17-1-3-18(4-2-17)21(37)14-41(38,39)25(15-36)9-10-25/h1-8,36H,9-16H2,(H,32,33,34,35).
What are the key properties of 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone?
1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone has a molecular weight of 611.04 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[1-(4-chlorophenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]phenyl]-2-[1-(hydroxymethyl)cyclopropyl]sulfonylethanone is sourced from PubChem (CID 147567667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).