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

C29H27ClF5N5O3 — CID 118031323

IUPAC[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(C)(F)F)CC1
InChIInChI=1S/C29H27ClF5N5O3/c1-27(31,32)16-8-10-40(11-9-16)26(41)23-24(30)19-12-17(4-6-20(19)38-25(23)43-3)28(42,22-14-36-15-39(22)2)18-5-7-21(37-13-18)29(33,34)35/h4-7,12-16,42H,8-11H2,1-3H3
InChIKeyQBLZDZHKFIESQK-UHFFFAOYSA-N
MW624.01 g/mol
LogP5.84
Rot. Bonds6

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

[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone (PubChem CID 118031323) has the molecular formula C29H27ClF5N5O3 and a molecular weight of 624.01 g/mol. Its IUPAC name is [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)piperidin-1-yl]methanone
PubChem CID118031323
Molecular FormulaC29H27ClF5N5O3
Molecular Weight624.01 g/mol
Exact Mass623.17
IUPAC Name[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(C)(F)F)CC1
InChIInChI=1S/C29H27ClF5N5O3/c1-27(31,32)16-8-10-40(11-9-16)26(41)23-24(30)19-12-17(4-6-20(19)38-25(23)43-3)28(42,22-14-36-15-39(22)2)18-5-7-21(37-13-18)29(33,34)35/h4-7,12-16,42H,8-11H2,1-3H3
InChIKeyQBLZDZHKFIESQK-UHFFFAOYSA-N
XLogP5.84
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)piperidin-1-yl]methanone (CID 118031323) is [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)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-(1,1-difluoroethyl)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-(1,1-difluoroethyl)piperidin-1-yl]methanone is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1C(=O)N1CCC(C(C)(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-(1,1-difluoroethyl)piperidin-1-yl]methanone?
The InChIKey is QBLZDZHKFIESQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF5N5O3/c1-27(31,32)16-8-10-40(11-9-16)26(41)23-24(30)19-12-17(4-6-20(19)38-25(23)43-3)28(42,22-14-36-15-39(22)2)18-5-7-21(37-13-18)29(33,34)35/h4-7,12-16,42H,8-11H2,1-3H3.
What are the key properties of [4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone?
[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]-[4-(1,1-difluoroethyl)piperidin-1-yl]methanone has a molecular weight of 624.01 g/mol, XLogP of 5.84, 6 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-(1,1-difluoroethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 118031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).