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

C23H22F6N6O — CID 134276084

IUPAC[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(C(F)(F)F)cnc3ccccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22F6N6O/c1-13-11-33(19-15-4-2-3-5-17(15)30-10-16(19)22(24,25)26)7-6-14(13)20(36)34-8-9-35-18(12-34)31-32-21(35)23(27,28)29/h2-5,10,13-14H,6-9,11-12H2,1H3/t13-,14+/m1/s1
InChIKeyFUHBKMJQHPRILR-KGLIPLIRSA-N
MW512.46 g/mol
LogP4.37
Rot. Bonds2

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

[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 134276084) has the molecular formula C23H22F6N6O and a molecular weight of 512.46 g/mol. Its IUPAC name is [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-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)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276084
Molecular FormulaC23H22F6N6O
Molecular Weight512.46 g/mol
Exact Mass512.18
IUPAC Name[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESC[C@@H]1CN(c2c(C(F)(F)F)cnc3ccccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H22F6N6O/c1-13-11-33(19-15-4-2-3-5-17(15)30-10-16(19)22(24,25)26)7-6-14(13)20(36)34-8-9-35-18(12-34)31-32-21(35)23(27,28)29/h2-5,10,13-14H,6-9,11-12H2,1H3/t13-,14+/m1/s1
InChIKeyFUHBKMJQHPRILR-KGLIPLIRSA-N
XLogP4.37
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-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)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276084) is [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-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)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-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)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-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(C(F)(F)F)cnc3ccccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is FUHBKMJQHPRILR-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H22F6N6O/c1-13-11-33(19-15-4-2-3-5-17(15)30-10-16(19)22(24,25)26)7-6-14(13)20(36)34-8-9-35-18(12-34)31-32-21(35)23(27,28)29/h2-5,10,13-14H,6-9,11-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 512.46 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-methyl-1-[3-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 134276084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).