N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide

C40H31F7N4O2 — CID 91042972

IUPACN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCc1cc2c(C(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)C(C(=O)NCCc3cccc(C(F)(F)F)c3)c3cccc4cnccc34)cccc2cn1
InChIInChI=1S/C40H31F7N4O2/c1-23-17-32-27(22-50-23)7-4-10-31(32)36(38(53)51-20-25-11-12-33(34(41)19-25)40(45,46)47)35(30-9-3-6-26-21-48-15-14-29(26)30)37(52)49-16-13-24-5-2-8-28(18-24)39(42,43)44/h2-12,14-15,17-19,21-22,35-36H,13,16,20H2,1H3,(H,49,52)(H,51,53)
InChIKeyADXCOOQAITVJBC-UHFFFAOYSA-N
MW732.70 g/mol
LogP8.81
Rot. Bonds10

About N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide

N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide (PubChem CID 91042972) has the molecular formula C40H31F7N4O2 and a molecular weight of 732.70 g/mol. Its IUPAC name is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide
PubChem CID91042972
Molecular FormulaC40H31F7N4O2
Molecular Weight732.70 g/mol
Exact Mass732.23
IUPAC NameN-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide
SMILESCc1cc2c(C(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)C(C(=O)NCCc3cccc(C(F)(F)F)c3)c3cccc4cnccc34)cccc2cn1
InChIInChI=1S/C40H31F7N4O2/c1-23-17-32-27(22-50-23)7-4-10-31(32)36(38(53)51-20-25-11-12-33(34(41)19-25)40(45,46)47)35(30-9-3-6-26-21-48-15-14-29(26)30)37(52)49-16-13-24-5-2-8-28(18-24)39(42,43)44/h2-12,14-15,17-19,21-22,35-36H,13,16,20H2,1H3,(H,49,52)(H,51,53)
InChIKeyADXCOOQAITVJBC-UHFFFAOYSA-N
XLogP8.81
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-N-(1-(Pyridin-2-YL)ethyl)-5-(4-(trifluoromethyl)phenyl)-2-naphthamide
CID 146909371
N-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-2-(4-(isoquinolin-7-yl)phenyl)acetamide (4)
CID 118009698
(S)-1-(2-(3,5-dimethylphenyl)-3-(1-(2-(pyridin-4-yl)ethylamino)propan-2-yl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-5(4H)-yl)-2-(2-fluoro-6-(trifluoromethyl)phenyl)ethanone
CID 44432643
1-oxo-2-(quinolin-4-ylmethyl)-N-(3-(trifluoromethyl)phenyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24959937
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 49871897
N-(1-Methylpiperidin-4-yl)-4'-(2-oxo-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-1(2H)-yl)-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 53308041
N-methyl-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide
CID 56673417
(2R)-N-cyclohexyl-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328415
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-4-phenylbenzamide
CID 121329967
N-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]cyclohexanecarboxamide
CID 138549887
US10251893, Cpd 104
CID 58447881
2-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1022757

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide?
The IUPAC name of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide (CID 91042972) is N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide.
What is the SMILES notation for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide?
The canonical SMILES for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide is Cc1cc2c(C(C(=O)NCc3ccc(C(F)(F)F)c(F)c3)C(C(=O)NCCc3cccc(C(F)(F)F)c3)c3cccc4cnccc34)cccc2cn1.
What is the InChIKey of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide?
The InChIKey is ADXCOOQAITVJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F7N4O2/c1-23-17-32-27(22-50-23)7-4-10-31(32)36(38(53)51-20-25-11-12-33(34(41)19-25)40(45,46)47)35(30-9-3-6-26-21-48-15-14-29(26)30)37(52)49-16-13-24-5-2-8-28(18-24)39(42,43)44/h2-12,14-15,17-19,21-22,35-36H,13,16,20H2,1H3,(H,49,52)(H,51,53).
What are the key properties of N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide?
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide has a molecular weight of 732.70 g/mol, XLogP of 8.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-yl-2-(3-methylisoquinolin-5-yl)-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]butanediamide is sourced from PubChem (CID 91042972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).