[(3S,4S)-1-[3-chloro-7-[(1R)-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 151728568

IUPAC[(3S,4S)-1-[3-chloro-7-[(1R)-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
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc([C@@H](C)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
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-FMKPAKJESA-N
MW522.96 g/mol
LogP4.06
Rot. Bonds3

About [(3S,4S)-1-[3-chloro-7-[(1R)-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-[(1R)-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 151728568) has the molecular formula C24H26ClF3N6O2 and a molecular weight of 522.96 g/mol. Its IUPAC name is [(3S,4S)-1-[3-chloro-7-[(1R)-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-[(1R)-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 CID151728568
Molecular FormulaC24H26ClF3N6O2
Molecular Weight522.96 g/mol
Exact Mass522.18
IUPAC Name[(3S,4S)-1-[3-chloro-7-[(1R)-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
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc([C@@H](C)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
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-FMKPAKJESA-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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[3-chloro-7-[(1R)-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-[(1R)-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 151728568) is [(3S,4S)-1-[3-chloro-7-[(1R)-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-[(1R)-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-[(1R)-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 C[C@@H]1CN(c2c(Cl)cnc3cc([C@@H](C)O)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[3-chloro-7-[(1R)-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-FMKPAKJESA-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-[(1R)-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-[(1R)-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-[(1R)-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 151728568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).