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

C30H31ClF3N5O3 — CID 118022658

IUPAC1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H31ClF3N5O3/c1-18(40)39-12-10-19(11-13-39)4-7-22-27(31)23-14-20(5-8-24(23)37-28(22)42-3)29(41,26-16-35-17-38(26)2)21-6-9-25(36-15-21)30(32,33)34/h5-6,8-9,14-17,19,41H,4,7,10-13H2,1-3H3
InChIKeyXDTFZEYQMVNACL-UHFFFAOYSA-N
MW602.06 g/mol
LogP5.52
Rot. Bonds7

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

1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 118022658) has the molecular formula C30H31ClF3N5O3 and a molecular weight of 602.06 g/mol. Its IUPAC name is 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID118022658
Molecular FormulaC30H31ClF3N5O3
Molecular Weight602.06 g/mol
Exact Mass601.21
IUPAC Name1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(C)=O)CC1
InChIInChI=1S/C30H31ClF3N5O3/c1-18(40)39-12-10-19(11-13-39)4-7-22-27(31)23-14-20(5-8-24(23)37-28(22)42-3)29(41,26-16-35-17-38(26)2)21-6-9-25(36-15-21)30(32,33)34/h5-6,8-9,14-17,19,41H,4,7,10-13H2,1-3H3
InChIKeyXDTFZEYQMVNACL-UHFFFAOYSA-N
XLogP5.52
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.06
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone (CID 118022658) is 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is XDTFZEYQMVNACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF3N5O3/c1-18(40)39-12-10-19(11-13-39)4-7-22-27(31)23-14-20(5-8-24(23)37-28(22)42-3)29(41,26-16-35-17-38(26)2)21-6-9-25(36-15-21)30(32,33)34/h5-6,8-9,14-17,19,41H,4,7,10-13H2,1-3H3.
What are the key properties of 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 602.06 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118022658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).