[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol

C29H33ClF3N5O2 — CID 163792273

IUPAC[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H33ClF3N5O2/c1-17-6-9-24(36(17)3)28(39,25-15-34-18(2)37(25)4)20-7-8-23-21(14-20)26(30)22(27(35-23)40-5)16-38-12-10-19(11-13-38)29(31,32)33/h6-9,14-15,19,39H,10-13,16H2,1-5H3
InChIKeyMXUXOXFDBNTDAE-UHFFFAOYSA-N
MW576.06 g/mol
LogP5.64
Rot. Bonds6

About [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol

[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol (PubChem CID 163792273) has the molecular formula C29H33ClF3N5O2 and a molecular weight of 576.06 g/mol. Its IUPAC name is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol.

Molecular Properties

Compound Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol
PubChem CID163792273
Molecular FormulaC29H33ClF3N5O2
Molecular Weight576.06 g/mol
Exact Mass575.23
IUPAC Name[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol
SMILESCOc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H33ClF3N5O2/c1-17-6-9-24(36(17)3)28(39,25-15-34-18(2)37(25)4)20-7-8-23-21(14-20)26(30)22(27(35-23)40-5)16-38-12-10-19(11-13-38)29(31,32)33/h6-9,14-15,19,39H,10-13,16H2,1-5H3
InChIKeyMXUXOXFDBNTDAE-UHFFFAOYSA-N
XLogP5.64
TPSA68.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol with MolForge

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Related Compounds

(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 138115387
(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805724
[4-chloro-2-methoxy-3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118022817
1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
CID 118031278
[4-chloro-2-methoxy-3-[[[(2R)-1,1,1-trifluoropropan-2-yl]amino]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118023100
[4-chloro-2-methoxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118006341
[4-chloro-3-[[5-(1,1-difluoroethyl)thiophen-2-yl]methyl]-2-methoxyquinolin-6-yl]-bis(2,3-dimethylimidazol-4-yl)methanol
CID 118012408
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]butanamide
CID 118031303
6-[(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)-hydroxymethyl]-2-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]quinoline-4-carbonitrile
CID 118012506
[4-chloro-3-[(4-fluorophenyl)methyl]-2-methoxyquinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 118006659
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
CID 118021980
1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
CID 138805819

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol?
The IUPAC name of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol (CID 163792273) is [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol.
What is the SMILES notation for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol?
The canonical SMILES for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)n3C)c3cnc(C)n3C)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol?
The InChIKey is MXUXOXFDBNTDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF3N5O2/c1-17-6-9-24(36(17)3)28(39,25-15-34-18(2)37(25)4)20-7-8-23-21(14-20)26(30)22(27(35-23)40-5)16-38-12-10-19(11-13-38)29(31,32)33/h6-9,14-15,19,39H,10-13,16H2,1-5H3.
What are the key properties of [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol?
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol has a molecular weight of 576.06 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol is sourced from PubChem (CID 163792273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).