[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C26H26ClF3N6O2 — CID 118022609

IUPAC[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=1S/C26H26ClF3N6O2/c1-14-5-7-20(15(2)32-14)25(37,22-10-31-34-35(22)3)16-6-8-21-18(9-16)23(27)19(24(33-21)38-4)13-36-11-17(12-36)26(28,29)30/h5-10,17,37H,11-13H2,1-4H3
InChIKeyRVMOFFWBRUJSBL-UHFFFAOYSA-N
MW546.98 g/mol
LogP4.32
Rot. Bonds6

About [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 118022609) has the molecular formula C26H26ClF3N6O2 and a molecular weight of 546.98 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
PubChem CID118022609
Molecular FormulaC26H26ClF3N6O2
Molecular Weight546.98 g/mol
Exact Mass546.18
IUPAC Name[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1
InChIInChI=1S/C26H26ClF3N6O2/c1-14-5-7-20(15(2)32-14)25(37,22-10-31-34-35(22)3)16-6-8-21-18(9-16)23(27)19(24(33-21)38-4)13-36-11-17(12-36)26(28,29)30/h5-10,17,37H,11-13H2,1-4H3
InChIKeyRVMOFFWBRUJSBL-UHFFFAOYSA-N
XLogP4.32
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 118022609) is [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CN1CC(C(F)(F)F)C1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
The InChIKey is RVMOFFWBRUJSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N6O2/c1-14-5-7-20(15(2)32-14)25(37,22-10-31-34-35(22)3)16-6-8-21-18(9-16)23(27)19(24(33-21)38-4)13-36-11-17(12-36)26(28,29)30/h5-10,17,37H,11-13H2,1-4H3.
What are the key properties of [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?
[4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 546.98 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[3-(trifluoromethyl)azetidin-1-yl]methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 118022609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).