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

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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).