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

C27H25ClF6N6O2 — CID 118022003

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H25ClF6N6O2/c1-39-22(13-36-38-39)25(41,17-5-8-35-21(12-17)27(32,33)34)16-3-4-20-18(11-16)23(28)19(24(37-20)42-2)14-40-9-6-15(7-10-40)26(29,30)31/h3-5,8,11-13,15,41H,6-7,9-10,14H2,1-2H3
InChIKeyATAMYSLQMJYOMH-UHFFFAOYSA-N
MW614.98 g/mol
LogP5.50
Rot. Bonds6

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

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (PubChem CID 118022003) has the molecular formula C27H25ClF6N6O2 and a molecular weight of 614.98 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
PubChem CID118022003
Molecular FormulaC27H25ClF6N6O2
Molecular Weight614.98 g/mol
Exact Mass614.16
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnnn3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C27H25ClF6N6O2/c1-39-22(13-36-38-39)25(41,17-5-8-35-21(12-17)27(32,33)34)16-3-4-20-18(11-16)23(28)19(24(37-20)42-2)14-40-9-6-15(7-10-40)26(29,30)31/h3-5,8,11-13,15,41H,6-7,9-10,14H2,1-2H3
InChIKeyATAMYSLQMJYOMH-UHFFFAOYSA-N
XLogP5.50
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.98
LogP ≤ 55.50
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-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol (CID 118022003) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cnnn3C)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]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
The InChIKey is ATAMYSLQMJYOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF6N6O2/c1-39-22(13-36-38-39)25(41,17-5-8-35-21(12-17)27(32,33)34)16-3-4-20-18(11-16)23(28)19(24(37-20)42-2)14-40-9-6-15(7-10-40)26(29,30)31/h3-5,8,11-13,15,41H,6-7,9-10,14H2,1-2H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol has a molecular weight of 614.98 g/mol, XLogP of 5.50, 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-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol is sourced from PubChem (CID 118022003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).