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

C28H26ClF6N5O3 — CID 118022028

IUPAC1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C28H26ClF6N5O3/c1-39-15-36-13-22(39)26(42,17-5-8-37-21(12-17)27(30,31)32)16-3-4-20-18(11-16)23(29)19(24(38-20)43-2)14-40-9-6-25(41,7-10-40)28(33,34)35/h3-5,8,11-13,15,41-42H,6-7,9-10,14H2,1-2H3
InChIKeyDLFDVSBYPJENKR-UHFFFAOYSA-N
MW629.99 g/mol
LogP5.22
Rot. Bonds6

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

1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol (PubChem CID 118022028) has the molecular formula C28H26ClF6N5O3 and a molecular weight of 629.99 g/mol. Its IUPAC name is 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
PubChem CID118022028
Molecular FormulaC28H26ClF6N5O3
Molecular Weight629.99 g/mol
Exact Mass629.16
IUPAC Name1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol
SMILESCOc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C28H26ClF6N5O3/c1-39-15-36-13-22(39)26(42,17-5-8-37-21(12-17)27(30,31)32)16-3-4-20-18(11-16)23(29)19(24(38-20)43-2)14-40-9-6-25(41,7-10-40)28(33,34)35/h3-5,8,11-13,15,41-42H,6-7,9-10,14H2,1-2H3
InChIKeyDLFDVSBYPJENKR-UHFFFAOYSA-N
XLogP5.22
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.99
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The IUPAC name of 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol (CID 118022028) is 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol.
What is the SMILES notation for 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The canonical SMILES for 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(Cl)c1CN1CCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
The InChIKey is DLFDVSBYPJENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF6N5O3/c1-39-15-36-13-22(39)26(42,17-5-8-37-21(12-17)27(30,31)32)16-3-4-20-18(11-16)23(29)19(24(38-20)43-2)14-40-9-6-25(41,7-10-40)28(33,34)35/h3-5,8,11-13,15,41-42H,6-7,9-10,14H2,1-2H3.
What are the key properties of 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol?
1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol has a molecular weight of 629.99 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxyquinolin-3-yl]methyl]-4-(trifluoromethyl)piperidin-4-ol is sourced from PubChem (CID 118022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).