7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol

C26H26ClF3N6O3 — CID 164563122

IUPAC7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol
SMILESCc1nc(C2OC3CNOC3C(/N=C/C=C(\N)c3ccccc3C)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H26ClF3N6O3/c1-13-5-3-4-6-16(13)18(31)9-10-32-21-22(37)24(38-20-12-33-39-23(20)21)25-34-14(2)35-36(25)19-11-15(27)7-8-17(19)26(28,29)30/h3-11,20-24,33,37H,12,31H2,1-2H3/b18-9-,32-10+
InChIKeyGFBJSNFRKSSPBY-GPYNUAKOSA-N
MW562.98 g/mol
LogP3.70
Rot. Bonds5

About 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol

7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol (PubChem CID 164563122) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol.

Molecular Properties

Compound Name7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol
PubChem CID164563122
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC Name7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol
SMILESCc1nc(C2OC3CNOC3C(/N=C/C=C(\N)c3ccccc3C)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIInChI=1S/C26H26ClF3N6O3/c1-13-5-3-4-6-16(13)18(31)9-10-32-21-22(37)24(38-20-12-33-39-23(20)21)25-34-14(2)35-36(25)19-11-15(27)7-8-17(19)26(28,29)30/h3-11,20-24,33,37H,12,31H2,1-2H3/b18-9-,32-10+
InChIKeyGFBJSNFRKSSPBY-GPYNUAKOSA-N
XLogP3.70
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.98
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol with MolForge

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Related Compounds

(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334
(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-(3-methylpyrazol-1-yl)oxane-3,5-diol
CID 175500970
(5S,6S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-7-[3-phenyl-4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 174020440
(2S,3R,4R,5R,6R)-4-(3-benzylpyrazol-1-yl)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 175500980
(2S,3R,4R,5R,6R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505813
(5S,7aR)-7-[3-benzyl-4-(3,4,5-trifluorophenyl)pyrazol-1-yl]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
CID 174020435
4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552390
(2S,3R,4R,5R,6R)-4-[4-(3-chloro-4,5-difluorophenyl)triazol-1-yl]-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138516875
tert-butyl N-[[(2S,5R)-2-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3-hydroxy-6-(1-hydroxyethyl)-5-methoxyoxan-4-yl]amino]carbamate
CID 168949800
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
1-[[(4aR,6S,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]ethanol
CID 175849855

Frequently Asked Questions

What is the IUPAC name of 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol?
The IUPAC name of 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol (CID 164563122) is 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol.
What is the SMILES notation for 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol?
The canonical SMILES for 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol is Cc1nc(C2OC3CNOC3C(/N=C/C=C(\N)c3ccccc3C)C2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1.
What is the InChIKey of 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol?
The InChIKey is GFBJSNFRKSSPBY-GPYNUAKOSA-N. The full InChI is InChI=1S/C26H26ClF3N6O3/c1-13-5-3-4-6-16(13)18(31)9-10-32-21-22(37)24(38-20-12-33-39-23(20)21)25-34-14(2)35-36(25)19-11-15(27)7-8-17(19)26(28,29)30/h3-11,20-24,33,37H,12,31H2,1-2H3/b18-9-,32-10+.
What are the key properties of 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol?
7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol has a molecular weight of 562.98 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol is sourced from PubChem (CID 164563122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).