[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C24H26ClF3N6O2 — CID 134276090

IUPAC[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C24H26ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13-14,16,35H,5-8,11-12H2,1-2H3/t13-,14?,16+/m1/s1
InChIKeyRKCBEYXLANKZJB-XIFZVWCKSA-N
MW522.96 g/mol
LogP4.06
Rot. Bonds3

About [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276090) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276090
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Name[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC(O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIInChI=1S/C24H26ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13-14,16,35H,5-8,11-12H2,1-2H3/t13-,14?,16+/m1/s1
InChIKeyRKCBEYXLANKZJB-XIFZVWCKSA-N
XLogP4.06
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.96
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276090) is [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC(O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is RKCBEYXLANKZJB-XIFZVWCKSA-N. The full InChI is InChI=1S/C24H26ClF3N6O2/c1-13-11-32(21-17-4-3-15(14(2)35)9-19(17)29-10-18(21)25)6-5-16(13)22(36)33-7-8-34-20(12-33)30-31-23(34)24(26,27)28/h3-4,9-10,13-14,16,35H,5-8,11-12H2,1-2H3/t13-,14?,16+/m1/s1.
What are the key properties of [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 522.96 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[3-chloro-7-(1-hydroxyethyl)quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).