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

C23H21ClF6N6O — CID 134276112

IUPAC[(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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(C(F)F)cnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF6N6O/c1-11-9-34(19-13-2-3-15(24)17(25)18(13)31-8-14(19)20(26)27)5-4-12(11)21(37)35-6-7-36-16(10-35)32-33-22(36)23(28,29)30/h2-3,8,11-12,20H,4-7,9-10H2,1H3/t11-,12+/m1/s1
InChIKeyDKXBXGRHAQFNCQ-NEPJUHHUSA-N
MW546.90 g/mol
LogP5.08
Rot. Bonds3

About [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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 134276112) has the molecular formula C23H21ClF6N6O and a molecular weight of 546.90 g/mol. Its IUPAC name is [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID134276112
Molecular FormulaC23H21ClF6N6O
Molecular Weight546.90 g/mol
Exact Mass546.14
IUPAC Name[(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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(C(F)F)cnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C23H21ClF6N6O/c1-11-9-34(19-13-2-3-15(24)17(25)18(13)31-8-14(19)20(26)27)5-4-12(11)21(37)35-6-7-36-16(10-35)32-33-22(36)23(28,29)30/h2-3,8,11-12,20H,4-7,9-10H2,1H3/t11-,12+/m1/s1
InChIKeyDKXBXGRHAQFNCQ-NEPJUHHUSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 134276112) is [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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(C(F)F)cnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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 DKXBXGRHAQFNCQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C23H21ClF6N6O/c1-11-9-34(19-13-2-3-15(24)17(25)18(13)31-8-14(19)20(26)27)5-4-12(11)21(37)35-6-7-36-16(10-35)32-33-22(36)23(28,29)30/h2-3,8,11-12,20H,4-7,9-10H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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 546.90 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[7-chloro-3-(difluoromethyl)-8-fluoroquinolin-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 134276112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).