[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C28H24ClF6N5O3 — CID 118021694

IUPAC[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H24ClF6N5O3/c1-39-14-36-13-21(39)26(42,17-4-6-20(37-12-17)28(33,34)35)16-3-5-19-18(11-16)23(29)22(24(38-19)43-2)25(41)40-9-7-15(8-10-40)27(30,31)32/h3-6,11-15,42H,7-10H2,1-2H3
InChIKeyGFGAGSBWNXPXIE-UHFFFAOYSA-N
MW627.97 g/mol
LogP5.74
Rot. Bonds5

About [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 118021694) has the molecular formula C28H24ClF6N5O3 and a molecular weight of 627.97 g/mol. Its IUPAC name is [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID118021694
Molecular FormulaC28H24ClF6N5O3
Molecular Weight627.97 g/mol
Exact Mass627.15
IUPAC Name[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H24ClF6N5O3/c1-39-14-36-13-21(39)26(42,17-4-6-20(37-12-17)28(33,34)35)16-3-5-19-18(11-16)23(29)22(24(38-19)43-2)25(41)40-9-7-15(8-10-40)27(30,31)32/h3-6,11-15,42H,7-10H2,1-2H3
InChIKeyGFGAGSBWNXPXIE-UHFFFAOYSA-N
XLogP5.74
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.97
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 118021694) is [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is GFGAGSBWNXPXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF6N5O3/c1-39-14-36-13-21(39)26(42,17-4-6-20(37-12-17)28(33,34)35)16-3-5-19-18(11-16)23(29)22(24(38-19)43-2)25(41)40-9-7-15(8-10-40)27(30,31)32/h3-6,11-15,42H,7-10H2,1-2H3.
What are the key properties of [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 627.97 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).