[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate

C27H25F4N3O4 — CID 58899083

IUPAC[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)c1ccccc1)c1ccccc1C
InChIInChI=1S/C27H25F4N3O4/c1-16-9-7-8-12-19(16)23(38-26(37)34(3)18-10-5-4-6-11-18)22(25(36)32-2)33-24(35)20-14-13-17(28)15-21(20)27(29,30)31/h4-15,22-23H,1-3H3,(H,32,36)(H,33,35)
InChIKeyHQSFSSITQSGRSN-UHFFFAOYSA-N
MW531.51 g/mol
LogP5.01
Rot. Bonds7

About [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate

[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate (PubChem CID 58899083) has the molecular formula C27H25F4N3O4 and a molecular weight of 531.51 g/mol. Its IUPAC name is [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate.

Molecular Properties

Compound Name[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
PubChem CID58899083
Molecular FormulaC27H25F4N3O4
Molecular Weight531.51 g/mol
Exact Mass531.18
IUPAC Name[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate
SMILESCNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)c1ccccc1)c1ccccc1C
InChIInChI=1S/C27H25F4N3O4/c1-16-9-7-8-12-19(16)23(38-26(37)34(3)18-10-5-4-6-11-18)22(25(36)32-2)33-24(35)20-14-13-17(28)15-21(20)27(29,30)31/h4-15,22-23H,1-3H3,(H,32,36)(H,33,35)
InChIKeyHQSFSSITQSGRSN-UHFFFAOYSA-N
XLogP5.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate?
The IUPAC name of [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate (CID 58899083) is [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate.
What is the SMILES notation for [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate?
The canonical SMILES for [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate is CNC(=O)C(NC(=O)c1ccc(F)cc1C(F)(F)F)C(OC(=O)N(C)c1ccccc1)c1ccccc1C.
What is the InChIKey of [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate?
The InChIKey is HQSFSSITQSGRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O4/c1-16-9-7-8-12-19(16)23(38-26(37)34(3)18-10-5-4-6-11-18)22(25(36)32-2)33-24(35)20-14-13-17(28)15-21(20)27(29,30)31/h4-15,22-23H,1-3H3,(H,32,36)(H,33,35).
What are the key properties of [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate?
[2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate has a molecular weight of 531.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]-3-(methylamino)-1-(2-methylphenyl)-3-oxopropyl] N-methyl-N-phenylcarbamate is sourced from PubChem (CID 58899083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).