ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide

C38H46FN5O3 — CID 143197937

IUPACethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide
SMILESC/N=C/Nc1ccccc1.Cc1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H]2CCCC(=O)O2)c1-c1ccc(F)cc1.[H]/N=C/C
InChIInChI=1S/C28H31FN2O3.C8H10N2.C2H5N/c1-18(2)26-25(28(33)30-22-8-5-4-6-9-22)19(3)27(20-12-14-21(29)15-13-20)31(26)17-16-23-10-7-11-24(32)34-23;1-9-7-10-8-5-3-2-4-6-8;1-2-3/h4-6,8-9,12-15,18,23H,7,10-11,16-17H2,1-3H3,(H,30,33);2-7H,1H3,(H,9,10);2-3H,1H3/b;;3-2+/t23-;;/m0../s1
InChIKeyGBGXJIVCGJEUOJ-IIDLGIMUSA-N
MW639.82 g/mol
LogP8.88
Rot. Bonds9

About ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide

ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide (PubChem CID 143197937) has the molecular formula C38H46FN5O3 and a molecular weight of 639.82 g/mol. Its IUPAC name is ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide.

Molecular Properties

Compound Nameethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide
PubChem CID143197937
Molecular FormulaC38H46FN5O3
Molecular Weight639.82 g/mol
Exact Mass639.36
IUPAC Nameethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide
SMILESC/N=C/Nc1ccccc1.Cc1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H]2CCCC(=O)O2)c1-c1ccc(F)cc1.[H]/N=C/C
InChIInChI=1S/C28H31FN2O3.C8H10N2.C2H5N/c1-18(2)26-25(28(33)30-22-8-5-4-6-9-22)19(3)27(20-12-14-21(29)15-13-20)31(26)17-16-23-10-7-11-24(32)34-23;1-9-7-10-8-5-3-2-4-6-8;1-2-3/h4-6,8-9,12-15,18,23H,7,10-11,16-17H2,1-3H3,(H,30,33);2-7H,1H3,(H,9,10);2-3H,1H3/b;;3-2+/t23-;;/m0../s1
InChIKeyGBGXJIVCGJEUOJ-IIDLGIMUSA-N
XLogP8.88
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.82
LogP ≤ 58.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;methane
CID 158921899
5-(4-fluorophenyl)-1-[2-(6-oxo-4-phenylmethoxyoxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 22894759
(6R)-6-[2-[4-[(Z)-1-anilinoprop-1-enyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 146312470
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-(1-phenylethyl)pyrrole-3-carboxamide
CID 142640579
4-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-1-[2-(4-methoxy-6-oxooxan-2-yl)ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 123715618
5-(4-fluorophenyl)-N-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propyl]phenyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 71515045
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-4-phenyl-N-(4-phenylmethoxyphenyl)-2-propan-2-ylpyrrole-3-carboxamide
CID 15229008
5-(4-fluorophenyl)-1-[2-[(2R,4S)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide;bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate)
CID 157075928
5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-yl-1-(2-pyrrolidin-1-ylethyl)pyrrole-3-carboxamide
CID 11956451
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-1-[2-[(2S,4R)-4-methyl-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 58792209
[2-[2-[4-(cyclohexa-1,5-dien-1-ylcarbamoyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl] 2-[2-[2-[2-[2-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6-oxooxan-4-yl]oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl carbonate
CID 89399461

Frequently Asked Questions

What is the IUPAC name of ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide?
The IUPAC name of ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide (CID 143197937) is ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide.
What is the SMILES notation for ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide?
The canonical SMILES for ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide is C/N=C/Nc1ccccc1.Cc1c(C(=O)Nc2ccccc2)c(C(C)C)n(CC[C@@H]2CCCC(=O)O2)c1-c1ccc(F)cc1.[H]/N=C/C.
What is the InChIKey of ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide?
The InChIKey is GBGXJIVCGJEUOJ-IIDLGIMUSA-N. The full InChI is InChI=1S/C28H31FN2O3.C8H10N2.C2H5N/c1-18(2)26-25(28(33)30-22-8-5-4-6-9-22)19(3)27(20-12-14-21(29)15-13-20)31(26)17-16-23-10-7-11-24(32)34-23;1-9-7-10-8-5-3-2-4-6-8;1-2-3/h4-6,8-9,12-15,18,23H,7,10-11,16-17H2,1-3H3,(H,30,33);2-7H,1H3,(H,9,10);2-3H,1H3/b;;3-2+/t23-;;/m0../s1.
What are the key properties of ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide?
ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide has a molecular weight of 639.82 g/mol, XLogP of 8.88, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimine;5-(4-fluorophenyl)-4-methyl-1-[2-[(2S)-6-oxooxan-2-yl]ethyl]-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide;N'-methyl-N-phenylmethanimidamide is sourced from PubChem (CID 143197937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).