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

C31H28ClF3N4O2 — CID 91253582

IUPAC3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1CCNC(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C31H28ClF3N4O2/c1-41-28-8-3-2-5-20(28)11-12-37-30(40)22-7-4-6-21(15-22)23-17-27-29(38-18-23)36-13-14-39(27)19-24-16-25(32)9-10-26(24)31(33,34)35/h2-10,15-18H,11-14,19H2,1H3,(H,36,38)(H,37,40)
InChIKeyQTTMYTCSIGVVJX-UHFFFAOYSA-N
MW581.04 g/mol
LogP6.83
Rot. Bonds8

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

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]benzamide (PubChem CID 91253582) has the molecular formula C31H28ClF3N4O2 and a molecular weight of 581.04 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-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]benzamide
PubChem CID91253582
Molecular FormulaC31H28ClF3N4O2
Molecular Weight581.04 g/mol
Exact Mass580.19
IUPAC Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]benzamide
SMILESCOc1ccccc1CCNC(=O)c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1
InChIInChI=1S/C31H28ClF3N4O2/c1-41-28-8-3-2-5-20(28)11-12-37-30(40)22-7-4-6-21(15-22)23-17-27-29(38-18-23)36-13-14-39(27)19-24-16-25(32)9-10-26(24)31(33,34)35/h2-10,15-18H,11-14,19H2,1H3,(H,36,38)(H,37,40)
InChIKeyQTTMYTCSIGVVJX-UHFFFAOYSA-N
XLogP6.83
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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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-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]benzamide (CID 91253582) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]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-(2-methoxyphenyl)ethyl]benzamide is COc1ccccc1CCNC(=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-[2-(2-methoxyphenyl)ethyl]benzamide?
The InChIKey is QTTMYTCSIGVVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClF3N4O2/c1-41-28-8-3-2-5-20(28)11-12-37-30(40)22-7-4-6-21(15-22)23-17-27-29(38-18-23)36-13-14-39(27)19-24-16-25(32)9-10-26(24)31(33,34)35/h2-10,15-18H,11-14,19H2,1H3,(H,36,38)(H,37,40).
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-(2-methoxyphenyl)ethyl]benzamide?
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]-N-[2-(2-methoxyphenyl)ethyl]benzamide has a molecular weight of 581.04 g/mol, XLogP of 6.83, 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-(2-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 91253582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).