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

C33H28ClF6N5O — CID 58327813

IUPAC[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H28ClF6N5O/c34-26-7-8-28(33(38,39)40)24(16-26)20-45-10-9-41-30-29(45)17-23(19-42-30)21-3-1-4-22(15-21)31(46)44-13-11-43(12-14-44)27-6-2-5-25(18-27)32(35,36)37/h1-8,15-19H,9-14,20H2,(H,41,42)
InChIKeySJRDCMIPQPSSEK-UHFFFAOYSA-N
MW660.06 g/mol
LogP7.83
Rot. Bonds5

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

[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 58327813) has the molecular formula C33H28ClF6N5O and a molecular weight of 660.06 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]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID58327813
Molecular FormulaC33H28ClF6N5O
Molecular Weight660.06 g/mol
Exact Mass659.19
IUPAC Name[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C33H28ClF6N5O/c34-26-7-8-28(33(38,39)40)24(16-26)20-45-10-9-41-30-29(45)17-23(19-42-30)21-3-1-4-22(15-21)31(46)44-13-11-43(12-14-44)27-6-2-5-25(18-27)32(35,36)37/h1-8,15-19H,9-14,20H2,(H,41,42)
InChIKeySJRDCMIPQPSSEK-UHFFFAOYSA-N
XLogP7.83
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.06
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone 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]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 58327813) is [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
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]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is SJRDCMIPQPSSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClF6N5O/c34-26-7-8-28(33(38,39)40)24(16-26)20-45-10-9-41-30-29(45)17-23(19-42-30)21-3-1-4-22(15-21)31(46)44-13-11-43(12-14-44)27-6-2-5-25(18-27)32(35,36)37/h1-8,15-19H,9-14,20H2,(H,41,42).
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]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 660.06 g/mol, XLogP of 7.83, 5 rotatable bonds, 1 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]phenyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 58327813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).