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

C27H26ClF3N4O — CID 46906792

IUPAC[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCCCC1
InChIInChI=1S/C27H26ClF3N4O/c28-22-8-9-23(27(29,30)31)21(14-22)17-35-13-10-32-25-24(35)15-20(16-33-25)18-4-6-19(7-5-18)26(36)34-11-2-1-3-12-34/h4-9,14-16H,1-3,10-13,17H2,(H,32,33)
InChIKeyPWLBHXRORQLROL-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.48
Rot. Bonds4

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

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone (PubChem CID 46906792) has the molecular formula C27H26ClF3N4O and a molecular weight of 514.98 g/mol. Its IUPAC name is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone
PubChem CID46906792
Molecular FormulaC27H26ClF3N4O
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Name[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCCCC1
InChIInChI=1S/C27H26ClF3N4O/c28-22-8-9-23(27(29,30)31)21(14-22)17-35-13-10-32-25-24(35)15-20(16-33-25)18-4-6-19(7-5-18)26(36)34-11-2-1-3-12-34/h4-9,14-16H,1-3,10-13,17H2,(H,32,33)
InChIKeyPWLBHXRORQLROL-UHFFFAOYSA-N
XLogP6.48
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone (CID 46906792) is [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCCCC1.
What is the InChIKey of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is PWLBHXRORQLROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N4O/c28-22-8-9-23(27(29,30)31)21(14-22)17-35-13-10-32-25-24(35)15-20(16-33-25)18-4-6-19(7-5-18)26(36)34-11-2-1-3-12-34/h4-9,14-16H,1-3,10-13,17H2,(H,32,33).
What are the key properties of [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone?
[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 514.98 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 46906792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).