tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C25H29F3IN3O3 — CID 46839045

IUPACtert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1I
InChIInChI=1S/C25H29F3IN3O3/c1-16-5-6-17(13-21(16)29)22(33)30-19-8-7-18(20(14-19)25(26,27)28)15-31-9-11-32(12-10-31)23(34)35-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,30,33)
InChIKeyHMSNRBSAFRAYLJ-UHFFFAOYSA-N
MW603.42 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 46839045) has the molecular formula C25H29F3IN3O3 and a molecular weight of 603.42 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID46839045
Molecular FormulaC25H29F3IN3O3
Molecular Weight603.42 g/mol
Exact Mass603.12
IUPAC Nametert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1I
InChIInChI=1S/C25H29F3IN3O3/c1-16-5-6-17(13-21(16)29)22(33)30-19-8-7-18(20(14-19)25(26,27)28)15-31-9-11-32(12-10-31)23(34)35-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,30,33)
InChIKeyHMSNRBSAFRAYLJ-UHFFFAOYSA-N
XLogP5.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate 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

tert-butyl 4-[[4-[[2-(4-bromophenoxy)acetyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90203928
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
tert-butyl 4-[[4-[(4-ethynyl-2-pyridinyl)carbamoyl]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 123323870
tert-butyl 4-[[4-[3-(4-bromophenyl)butanoylamino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 90205161
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
5-iodo-6-(methoxymethyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 141343028
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 46839045) is tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1I.
What is the InChIKey of tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HMSNRBSAFRAYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3IN3O3/c1-16-5-6-17(13-21(16)29)22(33)30-19-8-7-18(20(14-19)25(26,27)28)15-31-9-11-32(12-10-31)23(34)35-24(2,3)4/h5-8,13-14H,9-12,15H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 603.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46839045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).