N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

C34H36F3N3O3 — CID 156785637

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)C(C)C2CN(C(C)C)C2)c(OC)c1
InChIInChI=1S/C34H36F3N3O3/c1-21(2)39-18-27(19-39)22(3)40(20-25-11-14-29(42-4)16-31(25)43-5)33(41)26-15-24-7-6-8-30(32(24)38-17-26)23-9-12-28(13-10-23)34(35,36)37/h6-17,21-22,27H,18-20H2,1-5H3
InChIKeyGFEJFRXZQBYCOB-UHFFFAOYSA-N
MW591.67 g/mol
LogP7.31
Rot. Bonds9

About N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 156785637) has the molecular formula C34H36F3N3O3 and a molecular weight of 591.67 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID156785637
Molecular FormulaC34H36F3N3O3
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)C(C)C2CN(C(C)C)C2)c(OC)c1
InChIInChI=1S/C34H36F3N3O3/c1-21(2)39-18-27(19-39)22(3)40(20-25-11-14-29(42-4)16-31(25)43-5)33(41)26-15-24-7-6-8-30(32(24)38-17-26)23-9-12-28(13-10-23)34(35,36)37/h6-17,21-22,27H,18-20H2,1-5H3
InChIKeyGFEJFRXZQBYCOB-UHFFFAOYSA-N
XLogP7.31
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 156785663
N-[(1S)-1-(3-hydroxyazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 156785678
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213916
methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 22135094
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55552365
N-[(2S)-1-methoxypropan-2-yl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155214032
N-[[(2R)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 92988860
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
methyl 2-[(2,4-dimethoxyphenyl)methyl-(4-methoxybenzoyl)amino]-2-phenylacetate
CID 58997996
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-4-[2-pyridazin-4-yl-4-[4-(trifluoromethyl)phenyl]phenoxy]-N-pyrimidin-2-ylbenzenesulfonamide
CID 58042347
1-(1-cyclobutylethyl)-1-[(2,4-dimethoxyphenyl)methyl]-3-[5-(oxan-2-yl)-1,3-thiazol-2-yl]urea
CID 166343279

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 156785637) is N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is COc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)C(C)C2CN(C(C)C)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is GFEJFRXZQBYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O3/c1-21(2)39-18-27(19-39)22(3)40(20-25-11-14-29(42-4)16-31(25)43-5)33(41)26-15-24-7-6-8-30(32(24)38-17-26)23-9-12-28(13-10-23)34(35,36)37/h6-17,21-22,27H,18-20H2,1-5H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 156785637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).