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

C30H26ClF3N4O2 — CID 67091848

IUPAC3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H26ClF3N4O2/c31-24-9-10-26(30(32,33)34)23(16-24)19-38-13-11-35-28-27(38)17-22(18-37-28)20-5-4-6-21(15-20)29(39)36-12-14-40-25-7-2-1-3-8-25/h1-10,15-18H,11-14,19H2,(H,35,37)(H,36,39)
InChIKeyNBTMNGZSFUUEIB-UHFFFAOYSA-N
MW567.01 g/mol
LogP6.66
Rot. Bonds8

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

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)benzamide (PubChem CID 67091848) has the molecular formula C30H26ClF3N4O2 and a molecular weight of 567.01 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-(2-phenoxyethyl)benzamide.

Molecular Properties

Compound Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)benzamide
PubChem CID67091848
Molecular FormulaC30H26ClF3N4O2
Molecular Weight567.01 g/mol
Exact Mass566.17
IUPAC Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)benzamide
SMILESO=C(NCCOc1ccccc1)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C30H26ClF3N4O2/c31-24-9-10-26(30(32,33)34)23(16-24)19-38-13-11-35-28-27(38)17-22(18-37-28)20-5-4-6-21(15-20)29(39)36-12-14-40-25-7-2-1-3-8-25/h1-10,15-18H,11-14,19H2,(H,35,37)(H,36,39)
InChIKeyNBTMNGZSFUUEIB-UHFFFAOYSA-N
XLogP6.66
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-phenoxyethyl)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-(2-phenoxyethyl)benzamide (CID 67091848) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)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-(2-phenoxyethyl)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-(2-phenoxyethyl)benzamide is O=C(NCCOc1ccccc1)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-(2-phenoxyethyl)benzamide?
The InChIKey is NBTMNGZSFUUEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O2/c31-24-9-10-26(30(32,33)34)23(16-24)19-38-13-11-35-28-27(38)17-22(18-37-28)20-5-4-6-21(15-20)29(39)36-12-14-40-25-7-2-1-3-8-25/h1-10,15-18H,11-14,19H2,(H,35,37)(H,36,39).
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-(2-phenoxyethyl)benzamide?
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-(2-phenoxyethyl)benzamide has a molecular weight of 567.01 g/mol, XLogP of 6.66, 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-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 67091848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).