[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

C25H20ClF3N2O2 — CID 141453470

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCOc1nc2ccc(C(=O)c3[nH]c(C)cc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O2/c1-13-10-14(2)30-22(13)23(32)16-6-9-20-18(12-16)21(26)19(24(31-20)33-3)11-15-4-7-17(8-5-15)25(27,28)29/h4-10,12,30H,11H2,1-3H3
InChIKeyCEPICEQSOWUUBG-UHFFFAOYSA-N
MW472.89 g/mol
LogP6.68
Rot. Bonds5

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (PubChem CID 141453470) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
PubChem CID141453470
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
SMILESCOc1nc2ccc(C(=O)c3[nH]c(C)cc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H20ClF3N2O2/c1-13-10-14(2)30-22(13)23(32)16-6-9-20-18(12-16)21(26)19(24(31-20)33-3)11-15-4-7-17(8-5-15)25(27,28)29/h4-10,12,30H,11H2,1-3H3
InChIKeyCEPICEQSOWUUBG-UHFFFAOYSA-N
XLogP6.68
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)methanone
CID 118006152
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-bis(1,2,5-trimethylimidazol-4-yl)methanol
CID 90102948
4-chloro-6-(2,3-dimethylimidazol-4-yl)-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 118013611
3-[1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-hydroxyprop-2-ynyl]azetidine-1-carboxylic acid
CID 130404797
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(2,3-diethylimidazol-4-yl)methanol
CID 118026114
[4-chloro-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-pyridin-3-yl-[4-(trifluoromethyl)phenyl]methanol
CID 74220681
1-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-1-(2,6-dimethyl-3-pyridinyl)-N,N-dimethyl-1-(3-methyltriazol-4-yl)methanamine
CID 118006095
3-benzyl-6-bromo-4-chloro-2-methoxyquinoline
CID 59766854
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
CID 91754524
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006341
(4-chlorophenyl)-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 122368732
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006659

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone (CID 141453470) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is COc1nc2ccc(C(=O)c3[nH]c(C)cc3C)cc2c(Cl)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
The InChIKey is CEPICEQSOWUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c1-13-10-14(2)30-22(13)23(32)16-6-9-20-18(12-16)21(26)19(24(31-20)33-3)11-15-4-7-17(8-5-15)25(27,28)29/h4-10,12,30H,11H2,1-3H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone has a molecular weight of 472.89 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 141453470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).