(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate

C28H30F3N3O3 — CID 59544741

IUPAC(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(COC(=O)N(C(C)C)[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H30F3N3O3/c1-18(2)34(27(36)37-17-20-10-8-19(3)9-11-20)25(16-28(29,30)31)21-12-14-22(15-13-21)26(35)33-24-7-5-4-6-23(24)32/h4-15,18,25H,16-17,32H2,1-3H3,(H,33,35)/t25-/m1/s1
InChIKeyURNFTNFIMGVDPK-RUZDIDTESA-N
MW513.56 g/mol
LogP6.87
Rot. Bonds8

About (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate

(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate (PubChem CID 59544741) has the molecular formula C28H30F3N3O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate
PubChem CID59544741
Molecular FormulaC28H30F3N3O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate
SMILESCc1ccc(COC(=O)N(C(C)C)[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIInChI=1S/C28H30F3N3O3/c1-18(2)34(27(36)37-17-20-10-8-19(3)9-11-20)25(16-28(29,30)31)21-12-14-22(15-13-21)26(35)33-24-7-5-4-6-23(24)32/h4-15,18,25H,16-17,32H2,1-3H3,(H,33,35)/t25-/m1/s1
InChIKeyURNFTNFIMGVDPK-RUZDIDTESA-N
XLogP6.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate 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

(4-methylphenyl)methyl N-[(1R)-3,3,3-trifluoro-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl]carbamate
CID 59544622
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
4-[(4-methylphenoxy)methyl]-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3304613
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N,N'-bis(1-phenylethyl)propanediamide
CID 67122353
[(1S)-1-pyridin-3-ylethyl] N-[(1S)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]propyl]-N-[2-(dimethylamino)ethyl]carbamate
CID 59544767
methyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-N-pyridin-3-ylcarbamate;sulfuric acid
CID 68850450
4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
N-[2-(3-aminopropanoylamino)phenyl]-4-methylbenzamide
CID 82034348

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate?
The IUPAC name of (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate (CID 59544741) is (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate?
The canonical SMILES for (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate is Cc1ccc(COC(=O)N(C(C)C)[C@H](CC(F)(F)F)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate?
The InChIKey is URNFTNFIMGVDPK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30F3N3O3/c1-18(2)34(27(36)37-17-20-10-8-19(3)9-11-20)25(16-28(29,30)31)21-12-14-22(15-13-21)26(35)33-24-7-5-4-6-23(24)32/h4-15,18,25H,16-17,32H2,1-3H3,(H,33,35)/t25-/m1/s1.
What are the key properties of (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate?
(4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate has a molecular weight of 513.56 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N-[(1R)-1-[4-[(2-aminophenyl)carbamoyl]phenyl]-3,3,3-trifluoropropyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 59544741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).