4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide

C23H15ClF5N5O3 — CID 71766941

IUPAC4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2nc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c21)OCCO3
InChIInChI=1S/C23H15ClF5N5O3/c1-34-17-19-18(36-7-8-37-19)16(21(35)30-10-5-6-13(25)11(9-10)23(27,28)29)31-20(17)33-22(34)32-15-12(24)3-2-4-14(15)26/h2-6,9H,7-8H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyWLXRQCWZBXYCNA-UHFFFAOYSA-N
MW539.85 g/mol
LogP5.69
Rot. Bonds4

About 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide

4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (PubChem CID 71766941) has the molecular formula C23H15ClF5N5O3 and a molecular weight of 539.85 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
PubChem CID71766941
Molecular FormulaC23H15ClF5N5O3
Molecular Weight539.85 g/mol
Exact Mass539.08
IUPAC Name4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2nc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c21)OCCO3
InChIInChI=1S/C23H15ClF5N5O3/c1-34-17-19-18(36-7-8-37-19)16(21(35)30-10-5-6-13(25)11(9-10)23(27,28)29)31-20(17)33-22(34)32-15-12(24)3-2-4-14(15)26/h2-6,9H,7-8H2,1H3,(H,30,35)(H,31,32,33)
InChIKeyWLXRQCWZBXYCNA-UHFFFAOYSA-N
XLogP5.69
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide with MolForge

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Related Compounds

CID 71766940
CID 71766940
2-[(2-Chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 46879618
4-(2-chloro-6-fluoroanilino)-N-(4,4-dimethylcyclohexyl)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71766942
4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)cyclohexyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767086
4-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767087
4-(2-chloro-6-methylanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767088
4-(2-chloro-6-methylanilino)-3-methyl-N-[3-(trifluoromethyl)phenyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767089
4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)phenyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767239
4-(2-chloro-6-fluoroanilino)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767240
4-(2-chloro-6-fluoroanilino)-3-methyl-N-[3-(trifluoromethyl)phenyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767386
4-(2-Chloro-6-fluoroanilino)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxylic acid
CID 89855199
Methyl 4-(2-chloro-6-fluoroanilino)-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxylate
CID 89855272

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide (CID 71766941) is 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2nc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c21)OCCO3.
What is the InChIKey of 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?
The InChIKey is WLXRQCWZBXYCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF5N5O3/c1-34-17-19-18(36-7-8-37-19)16(21(35)30-10-5-6-13(25)11(9-10)23(27,28)29)31-20(17)33-22(34)32-15-12(24)3-2-4-14(15)26/h2-6,9H,7-8H2,1H3,(H,30,35)(H,31,32,33).
What are the key properties of 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide?
4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide has a molecular weight of 539.85 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide is sourced from PubChem (CID 71766941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).