N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene

C45H58F4N2O5 — CID 145417678

IUPACN-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene
SMILESC=CC.CCC.CCOC.CNCCC=O.Cc1cc(C)c(-c2ccc(NC(=O)C(Cc3ccc(C=O)cc3)c3ccc(OC(F)(F)F)cc3)c(F)c2)c(C)c1
InChIInChI=1S/C32H27F4NO3.C4H9NO.C3H8O.C3H8.C3H6/c1-19-14-20(2)30(21(3)15-19)25-10-13-29(28(33)17-25)37-31(39)27(16-22-4-6-23(18-38)7-5-22)24-8-11-26(12-9-24)40-32(34,35)36;1-5-3-2-4-6;1-3-4-2;2*1-3-2/h4-15,17-18,27H,16H2,1-3H3,(H,37,39);4-5H,2-3H2,1H3;3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyAANGFZSNYCPSLQ-UHFFFAOYSA-N
MW782.96 g/mol
LogP11.15
Rot. Bonds12

About N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene

N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene (PubChem CID 145417678) has the molecular formula C45H58F4N2O5 and a molecular weight of 782.96 g/mol. Its IUPAC name is N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene.

Molecular Properties

Compound NameN-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene
PubChem CID145417678
Molecular FormulaC45H58F4N2O5
Molecular Weight782.96 g/mol
Exact Mass782.43
IUPAC NameN-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene
SMILESC=CC.CCC.CCOC.CNCCC=O.Cc1cc(C)c(-c2ccc(NC(=O)C(Cc3ccc(C=O)cc3)c3ccc(OC(F)(F)F)cc3)c(F)c2)c(C)c1
InChIInChI=1S/C32H27F4NO3.C4H9NO.C3H8O.C3H8.C3H6/c1-19-14-20(2)30(21(3)15-19)25-10-13-29(28(33)17-25)37-31(39)27(16-22-4-6-23(18-38)7-5-22)24-8-11-26(12-9-24)40-32(34,35)36;1-5-3-2-4-6;1-3-4-2;2*1-3-2/h4-15,17-18,27H,16H2,1-3H3,(H,37,39);4-5H,2-3H2,1H3;3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3
InChIKeyAANGFZSNYCPSLQ-UHFFFAOYSA-N
XLogP11.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methoxyphenyl)-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873506
n-[2-(n,n-Dimethylamino)methyl-6-tetralinyl]-(4'-methoxybiphenyl-4-yl)carboxamide
CID 9844702
3-[3-(dimethylamino)propyl]-N-[4-(4-formyl-2-methylphenyl)phenyl]-4-methoxybenzamide
CID 10094227
2-Methoxyethyl 4-[4-[[3-[3-(dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoate
CID 10346019
4-(4-methoxyphenyl)-N-[6-(pyrrolidin-1-ylmethyl)-7,8-dihydronaphthalen-2-yl]benzamide
CID 21939950
(S)-N-(2-(4-methoxybenzylamino)-2,3-dihydro-1H-inden-5-yl)-6-methyl-4''-(trifluoromethyl)biphenyl-2-carboxamide
CID 24798071
CID 44527174
CID 44527174
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]-3-phenylbenzamide
CID 118063243
N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]naphthalene-2-carboxamide
CID 118063257
3-(3-methoxyphenyl)-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]phenyl]benzamide
CID 118063483
4-fluoro-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524128
4-cyano-N-[4-[4-methoxy-3-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524134

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene?
The IUPAC name of N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene (CID 145417678) is N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene.
What is the SMILES notation for N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene?
The canonical SMILES for N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene is C=CC.CCC.CCOC.CNCCC=O.Cc1cc(C)c(-c2ccc(NC(=O)C(Cc3ccc(C=O)cc3)c3ccc(OC(F)(F)F)cc3)c(F)c2)c(C)c1.
What is the InChIKey of N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene?
The InChIKey is AANGFZSNYCPSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4NO3.C4H9NO.C3H8O.C3H8.C3H6/c1-19-14-20(2)30(21(3)15-19)25-10-13-29(28(33)17-25)37-31(39)27(16-22-4-6-23(18-38)7-5-22)24-8-11-26(12-9-24)40-32(34,35)36;1-5-3-2-4-6;1-3-4-2;2*1-3-2/h4-15,17-18,27H,16H2,1-3H3,(H,37,39);4-5H,2-3H2,1H3;3H2,1-2H3;3H2,1-2H3;3H,1H2,2H3.
What are the key properties of N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene?
N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene has a molecular weight of 782.96 g/mol, XLogP of 11.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(2,4,6-trimethylphenyl)phenyl]-3-(4-formylphenyl)-2-[4-(trifluoromethoxy)phenyl]propanamide;methoxyethane;3-(methylamino)propanal;propane;prop-1-ene is sourced from PubChem (CID 145417678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).