N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide

C23H25ClFN3O3 — CID 99783860

IUPACN-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC(=O)N(C)[C@H](C(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H25ClFN3O3/c1-14(29)28(2)21(20-18(24)10-5-11-19(20)25)23(31)26-13-15-6-3-9-17(12-15)27-22(30)16-7-4-8-16/h3,5-6,9-12,16,21H,4,7-8,13H2,1-2H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyPDFPFNIETUIDCJ-NRFANRHFSA-N
MW445.92 g/mol
LogP4.05
Rot. Bonds7

About N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 99783860) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID99783860
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC NameN-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide
SMILESCC(=O)N(C)[C@H](C(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1c(F)cccc1Cl
InChIInChI=1S/C23H25ClFN3O3/c1-14(29)28(2)21(20-18(24)10-5-11-19(20)25)23(31)26-13-15-6-3-9-17(12-15)27-22(30)16-7-4-8-16/h3,5-6,9-12,16,21H,4,7-8,13H2,1-2H3,(H,26,31)(H,27,30)/t21-/m0/s1
InChIKeyPDFPFNIETUIDCJ-NRFANRHFSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide 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

N-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 119282339
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040
N-[3-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]cyclobutanecarboxamide;hydrochloride
CID 120985544
N-[3-[[[(2R)-2-methylbutanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 30291694
N-[3-[(2-aminopentanoylamino)methyl]phenyl]cyclopentanecarboxamide
CID 119299331
N-[3-[(2-methoxypropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 47303341
2-chloro-N-[(2S)-1-[[3-(cyclopropanecarbonylamino)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 24571435
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[(2-amino-2-phenylacetyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 119299327
N-[3-[[(2-amino-3-methylpentanoyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 119741621
N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-2-fluorobenzamide
CID 17498569
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide (CID 99783860) is N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide is CC(=O)N(C)[C@H](C(=O)NCc1cccc(NC(=O)C2CCC2)c1)c1c(F)cccc1Cl.
What is the InChIKey of N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is PDFPFNIETUIDCJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-14(29)28(2)21(20-18(24)10-5-11-19(20)25)23(31)26-13-15-6-3-9-17(12-15)27-22(30)16-7-4-8-16/h3,5-6,9-12,16,21H,4,7-8,13H2,1-2H3,(H,26,31)(H,27,30)/t21-/m0/s1.
What are the key properties of N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 445.92 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-[acetyl(methyl)amino]-2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 99783860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).