3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide

C30H27ClF6N4O2 — CID 134291964

IUPAC3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide
SMILESC/C(=C\C=C(/C)OC(F)(F)F)CNC(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H27ClF6N4O2/c1-18(6-7-19(2)43-30(35,36)37)15-40-28(42)21-5-3-4-20(12-21)22-14-26-27(39-16-22)38-10-11-41(26)17-23-13-24(31)8-9-25(23)29(32,33)34/h3-9,12-14,16H,10-11,15,17H2,1-2H3,(H,38,39)(H,40,42)/b18-6+,19-7+
InChIKeyNGWIXFUNFXGMLK-JRGWAENISA-N
MW625.01 g/mol
LogP7.97
Rot. Bonds8

About 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide (PubChem CID 134291964) has the molecular formula C30H27ClF6N4O2 and a molecular weight of 625.01 g/mol. Its IUPAC name is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide.

Molecular Properties

Compound Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide
PubChem CID134291964
Molecular FormulaC30H27ClF6N4O2
Molecular Weight625.01 g/mol
Exact Mass624.17
IUPAC Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide
SMILESC/C(=C\C=C(/C)OC(F)(F)F)CNC(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H27ClF6N4O2/c1-18(6-7-19(2)43-30(35,36)37)15-40-28(42)21-5-3-4-20(12-21)22-14-26-27(39-16-22)38-10-11-41(26)17-23-13-24(31)8-9-25(23)29(32,33)34/h3-9,12-14,16H,10-11,15,17H2,1-2H3,(H,38,39)(H,40,42)/b18-6+,19-7+
InChIKeyNGWIXFUNFXGMLK-JRGWAENISA-N
XLogP7.97
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.01
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide?
The IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide (CID 134291964) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide.
What is the SMILES notation for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide?
The canonical SMILES for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide is C/C(=C\C=C(/C)OC(F)(F)F)CNC(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1.
What is the InChIKey of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide?
The InChIKey is NGWIXFUNFXGMLK-JRGWAENISA-N. The full InChI is InChI=1S/C30H27ClF6N4O2/c1-18(6-7-19(2)43-30(35,36)37)15-40-28(42)21-5-3-4-20(12-21)22-14-26-27(39-16-22)38-10-11-41(26)17-23-13-24(31)8-9-25(23)29(32,33)34/h3-9,12-14,16H,10-11,15,17H2,1-2H3,(H,38,39)(H,40,42)/b18-6+,19-7+.
What are the key properties of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide?
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide has a molecular weight of 625.01 g/mol, XLogP of 7.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[(2E,4E)-2-methyl-5-(trifluoromethoxy)hexa-2,4-dienyl]benzamide is sourced from PubChem (CID 134291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).