methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate

C19H18F2N2O3 — CID 167852729

IUPACmethyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3cc(F)c(N)c(F)c3)c2)CCC1
InChIInChI=1S/C19H18F2N2O3/c1-26-18(25)19(6-3-7-19)12-4-2-5-13(10-12)23-17(24)11-8-14(20)16(22)15(21)9-11/h2,4-5,8-10H,3,6-7,22H2,1H3,(H,23,24)
InChIKeyHWUBMJHFYCGSIV-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.39
Rot. Bonds4

About methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 167852729) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate
PubChem CID167852729
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Namemethyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(NC(=O)c3cc(F)c(N)c(F)c3)c2)CCC1
InChIInChI=1S/C19H18F2N2O3/c1-26-18(25)19(6-3-7-19)12-4-2-5-13(10-12)23-17(24)11-8-14(20)16(22)15(21)9-11/h2,4-5,8-10H,3,6-7,22H2,1H3,(H,23,24)
InChIKeyHWUBMJHFYCGSIV-UHFFFAOYSA-N
XLogP3.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
CID 155957258
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3,4-difluorophenyl)cyclobutane-1-carboxylate
CID 116963872
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(4-bromo-3-fluorophenyl)cyclobutane-1-carboxylate
CID 116989068
methyl 1-[3-[[5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carbonyl]amino]phenyl]cyclobutane-1-carboxylate
CID 167827227
[2-(3-fluoroanilino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 2387321
4-amino-N-(2,3-dihydro-1H-inden-5-yl)-3,5-difluorobenzamide
CID 63187596
methyl 1-(3-chloro-4-fluorophenyl)cyclobutane-1-carboxylate
CID 116963906
4-amino-N-(4-bromo-3-methoxyphenyl)-3,5-difluorobenzamide
CID 82859976
4-amino-N-(2,3-dimethylphenyl)-3,5-difluorobenzamide
CID 63187147
methyl 1-(2-fluorophenyl)cyclobutane-1-carboxylate
CID 75487964

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate (CID 167852729) is methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate is COC(=O)C1(c2cccc(NC(=O)c3cc(F)c(N)c(F)c3)c2)CCC1.
What is the InChIKey of methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is HWUBMJHFYCGSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-26-18(25)19(6-3-7-19)12-4-2-5-13(10-12)23-17(24)11-8-14(20)16(22)15(21)9-11/h2,4-5,8-10H,3,6-7,22H2,1H3,(H,23,24).
What are the key properties of methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 360.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(4-amino-3,5-difluorobenzoyl)amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 167852729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).