N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide

C32H30F6N4O4 — CID 129048290

IUPACN-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide
SMILESO=C(CCc1ccc(F)cc1)NC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C32H30F6N4O4/c33-21-9-5-19(6-10-21)7-12-27(43)41-26(18-28(44)42-31(13-14-31)32(36,37)38)30(46)40-16-15-39-29(45)23-17-20(8-11-25(23)35)22-3-1-2-4-24(22)34/h1-6,8-11,17,26H,7,12-16,18H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)
InChIKeyKEJGAISYLALXIQ-UHFFFAOYSA-N
MW648.60 g/mol
LogP4.34
Rot. Bonds13

About N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide

N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide (PubChem CID 129048290) has the molecular formula C32H30F6N4O4 and a molecular weight of 648.60 g/mol. Its IUPAC name is N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide.

Molecular Properties

Compound NameN-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide
PubChem CID129048290
Molecular FormulaC32H30F6N4O4
Molecular Weight648.60 g/mol
Exact Mass648.22
IUPAC NameN-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide
SMILESO=C(CCc1ccc(F)cc1)NC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F
InChIInChI=1S/C32H30F6N4O4/c33-21-9-5-19(6-10-21)7-12-27(43)41-26(18-28(44)42-31(13-14-31)32(36,37)38)30(46)40-16-15-39-29(45)23-17-20(8-11-25(23)35)22-3-1-2-4-24(22)34/h1-6,8-11,17,26H,7,12-16,18H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)
InChIKeyKEJGAISYLALXIQ-UHFFFAOYSA-N
XLogP4.34
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.60
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide 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

[3-[[4-(tert-butylamino)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1,4-dioxobutan-2-yl]amino]-3-oxopropyl]carbamic acid
CID 170356035
ethane;[2-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-2-oxoethyl]azanium
CID 145297202
N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
CID 158301383
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 129047852
1-N-(2-aminoethyl)-1-[3-(4-fluorophenyl)propanoylamino]-2-N-[1-(trifluoromethyl)cyclopropyl]cyclopropane-1,2-dicarboxamide
CID 163970840
tert-butyl (3R)-4-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-3-methyl-4-oxobutanoate
CID 157447097
2,4-difluoro-N-[2-[3-(4-methylphenyl)propanoylamino]ethyl]benzamide
CID 108574241
2-fluoro-N-[2-[3-(4-propan-2-ylphenyl)propanoylamino]ethyl]benzamide
CID 55974318
[(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid
CID 159696763
3-(4-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 94870735
3-(4-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 95901327

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide?
The IUPAC name of N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide (CID 129048290) is N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide.
What is the SMILES notation for N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide?
The canonical SMILES for N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide is O=C(CCc1ccc(F)cc1)NC(CC(=O)NC1(C(F)(F)F)CC1)C(=O)NCCNC(=O)c1cc(-c2ccccc2F)ccc1F.
What is the InChIKey of N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide?
The InChIKey is KEJGAISYLALXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N4O4/c33-21-9-5-19(6-10-21)7-12-27(43)41-26(18-28(44)42-31(13-14-31)32(36,37)38)30(46)40-16-15-39-29(45)23-17-20(8-11-25(23)35)22-3-1-2-4-24(22)34/h1-6,8-11,17,26H,7,12-16,18H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44).
What are the key properties of N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide?
N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide has a molecular weight of 648.60 g/mol, XLogP of 4.34, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]-2-[3-(4-fluorophenyl)propanoylamino]-N'-[1-(trifluoromethyl)cyclopropyl]butanediamide is sourced from PubChem (CID 129048290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).