1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide

C31H27FN2O3 — CID 44541629

IUPAC1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H27FN2O3/c32-27-18-16-23(17-19-27)22-33-28(35)30(20-21-30)29(36)34-37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,35)(H,34,36)
InChIKeyYDOMCVDQAQSEEM-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.26
Rot. Bonds9

About 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide

1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide (PubChem CID 44541629) has the molecular formula C31H27FN2O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
PubChem CID44541629
Molecular FormulaC31H27FN2O3
Molecular Weight494.57 g/mol
Exact Mass494.20
IUPAC Name1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
SMILESO=C(NCc1ccc(F)cc1)C1(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H27FN2O3/c32-27-18-16-23(17-19-27)22-33-28(35)30(20-21-30)29(36)34-37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,35)(H,34,36)
InChIKeyYDOMCVDQAQSEEM-UHFFFAOYSA-N
XLogP5.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide 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

(2Z)-2-benzylidene-N-[(4-fluorophenyl)methyl]-N'-trityloxypropanediamide
CID 16114775
(2E)-2-benzylidene-N-[(4-fluorophenyl)methyl]-N'-trityloxypropanediamide
CID 16116065
N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
CID 44541374
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-trityloxypropanediamide
CID 44541375
2-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-N'-trityloxypropanediamide
CID 44541507
1-N'-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide
CID 44541630
1-N,1-N'-bis[(1R)-2-hydroxy-1,2,2-triphenylethyl]cyclopropane-1,1-dicarboxamide
CID 66923622
N,2-dibenzyl-N'-phenylmethoxypropanediamide
CID 10691700
N-benzyl-2-(2-phenylethyl)-N'-phenylmethoxypropanediamide
CID 10787300
(2Z)-2-benzylidene-N-(4-phenylbutyl)-N'-trityloxypropanediamide
CID 16116063

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide (CID 44541629) is 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide is O=C(NCc1ccc(F)cc1)C1(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide?
The InChIKey is YDOMCVDQAQSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN2O3/c32-27-18-16-23(17-19-27)22-33-28(35)30(20-21-30)29(36)34-37-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19H,20-22H2,(H,33,35)(H,34,36).
What are the key properties of 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide?
1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide has a molecular weight of 494.57 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-fluorophenyl)methyl]-1-N'-trityloxycyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 44541629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).