[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol

C25H30ClF3N6O4S — CID 118021913

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C25H30ClF3N6O4S/c1-33-21(11-30-32-33)24(36,17-12-35(13-17)40(3,37)38)16-4-5-20-18(10-16)22(26)19(23(31-20)39-2)14-34-8-6-15(7-9-34)25(27,28)29/h4-5,10-11,15,17,36H,6-9,12-14H2,1-3H3
InChIKeyKIYYXCXJVBCDDW-UHFFFAOYSA-N
MW603.07 g/mol
LogP2.93
Rot. Bonds7

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118021913) has the molecular formula C25H30ClF3N6O4S and a molecular weight of 603.07 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
PubChem CID118021913
Molecular FormulaC25H30ClF3N6O4S
Molecular Weight603.07 g/mol
Exact Mass602.17
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C25H30ClF3N6O4S/c1-33-21(11-30-32-33)24(36,17-12-35(13-17)40(3,37)38)16-4-5-20-18(10-16)22(26)19(23(31-20)39-2)14-34-8-6-15(7-9-34)25(27,28)29/h4-5,10-11,15,17,36H,6-9,12-14H2,1-3H3
InChIKeyKIYYXCXJVBCDDW-UHFFFAOYSA-N
XLogP2.93
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.07
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol (CID 118021913) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3cnnn3C)C3CN(S(C)(=O)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is KIYYXCXJVBCDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N6O4S/c1-33-21(11-30-32-33)24(36,17-12-35(13-17)40(3,37)38)16-4-5-20-18(10-16)22(26)19(23(31-20)39-2)14-34-8-6-15(7-9-34)25(27,28)29/h4-5,10-11,15,17,36H,6-9,12-14H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 603.07 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118021913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).