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

C33H33F4N3O3 — CID 156785663

IUPACN-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)[C@@H](C)C2CN(CCF)C2)c(OC)c1
InChIInChI=1S/C33H33F4N3O3/c1-21(26-18-39(19-26)14-13-34)40(20-24-9-12-28(42-2)16-30(24)43-3)32(41)25-15-23-5-4-6-29(31(23)38-17-25)22-7-10-27(11-8-22)33(35,36)37/h4-12,15-17,21,26H,13-14,18-20H2,1-3H3/t21-/m0/s1
InChIKeyHLKAPSAQGPUZKO-NRFANRHFSA-N
MW595.64 g/mol
LogP6.87
Rot. Bonds10

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

N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (PubChem CID 156785663) has the molecular formula C33H33F4N3O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
PubChem CID156785663
Molecular FormulaC33H33F4N3O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
SMILESCOc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)[C@@H](C)C2CN(CCF)C2)c(OC)c1
InChIInChI=1S/C33H33F4N3O3/c1-21(26-18-39(19-26)14-13-34)40(20-24-9-12-28(42-2)16-30(24)43-3)32(41)25-15-23-5-4-6-29(31(23)38-17-25)22-7-10-27(11-8-22)33(35,36)37/h4-12,15-17,21,26H,13-14,18-20H2,1-3H3/t21-/m0/s1
InChIKeyHLKAPSAQGPUZKO-NRFANRHFSA-N
XLogP6.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.64
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-[1-(1-propan-2-ylazetidin-3-yl)ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide
CID 156785637
N-[(2R)-4-[(2,4-dimethoxyphenyl)methyl-(2-fluoroethyl)amino]butan-2-yl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213916
N-[2-(2,4-dimethoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 110601493
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-[[(2R)-4-[(2,4-dimethoxyphenyl)methyl]morpholin-2-yl]methyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
CID 92988860
N-[(2S)-1-methoxypropan-2-yl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155214032
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
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 57434876
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
6-methoxy-N-(1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213963

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide (CID 156785663) is N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is COc1ccc(CN(C(=O)c2cnc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)[C@@H](C)C2CN(CCF)C2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
The InChIKey is HLKAPSAQGPUZKO-NRFANRHFSA-N. The full InChI is InChI=1S/C33H33F4N3O3/c1-21(26-18-39(19-26)14-13-34)40(20-24-9-12-28(42-2)16-30(24)43-3)32(41)25-15-23-5-4-6-29(31(23)38-17-25)22-7-10-27(11-8-22)33(35,36)37/h4-12,15-17,21,26H,13-14,18-20H2,1-3H3/t21-/m0/s1.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide?
N-[(2,4-dimethoxyphenyl)methyl]-N-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide has a molecular weight of 595.64 g/mol, XLogP of 6.87, 10 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-[(1S)-1-[1-(2-fluoroethyl)azetidin-3-yl]ethyl]-8-[4-(trifluoromethyl)phenyl]quinoline-3-carboxamide is sourced from PubChem (CID 156785663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).