N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

C24H30F3N7O4 — CID 89217889

IUPACN-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESCCN(CCN(NC)C(=O)Nc1ccc(N)cc1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C24H30F3N7O4/c1-3-32(10-11-34(29-2)23(36)31-16-6-4-15(28)5-7-16)20-9-8-17(12-19(20)25)33-14-18(38-24(33)37)13-30-22(35)21(26)27/h4-9,12,18,21,29H,3,10-11,13-14,28H2,1-2H3,(H,30,35)(H,31,36)/t18-/m0/s1
InChIKeyMBQVWXZMOJHQSQ-SFHVURJKSA-N
MW537.54 g/mol
LogP2.61
Rot. Bonds11

About N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide

N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (PubChem CID 89217889) has the molecular formula C24H30F3N7O4 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
PubChem CID89217889
Molecular FormulaC24H30F3N7O4
Molecular Weight537.54 g/mol
Exact Mass537.23
IUPAC NameN-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
SMILESCCN(CCN(NC)C(=O)Nc1ccc(N)cc1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F
InChIInChI=1S/C24H30F3N7O4/c1-3-32(10-11-34(29-2)23(36)31-16-6-4-15(28)5-7-16)20-9-8-17(12-19(20)25)33-14-18(38-24(33)37)13-30-22(35)21(26)27/h4-9,12,18,21,29H,3,10-11,13-14,28H2,1-2H3,(H,30,35)(H,31,36)/t18-/m0/s1
InChIKeyMBQVWXZMOJHQSQ-SFHVURJKSA-N
XLogP2.61
TPSA132.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethylamino]-methylamino]-2-oxoacetic acid
CID 71043870
N-[[(5S)-3-[4-[ethyl-[2-[methylamino-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043923
tert-butyl N-[2-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2-fluoroanilino]ethyl]-N-(methylamino)carbamate
CID 70891592
N-[[(5S)-3-[4-[ethyl-[2-[methoxy(1,3-oxazol-2-ylcarbamoyl)amino]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 89072860
N-[[(5S)-3-[4-[ethyl-[2-[methylamino(1,3-thiazol-2-ylmethylcarbamoyl)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043935
N-[[(5S)-3-[4-[ethyl-[2-[2-methyl-2-[2-(triazol-1-yl)acetyl]hydrazinyl]ethyl]amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide
CID 71043915
2,2-difluoro-N-[[(5S)-3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59488886
2,2-difluoro-N-[[3-(3-fluoro-4-iodophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 66884287
methyl 2-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl-methoxyamino]acetate
CID 89217914
N-[2-[4-[(5S)-5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-ethyl-2,6-difluoroanilino]ethyl]-N-methoxyfuran-2-carboxamide
CID 89072884
2,2-difluoro-N-[[3-[3-fluoro-4-[methanimidoyl-[2-(prop-2-ynylamino)ethyl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 91587813
N-[[(5S)-3-[4-[ethyl-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]carbamoyl-(methylamino)amino]ethyl]amino]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 89067445

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The IUPAC name of N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide (CID 89217889) is N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The canonical SMILES for N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is CCN(CCN(NC)C(=O)Nc1ccc(N)cc1)c1ccc(N2C[C@H](CNC(=O)C(F)F)OC2=O)cc1F.
What is the InChIKey of N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
The InChIKey is MBQVWXZMOJHQSQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30F3N7O4/c1-3-32(10-11-34(29-2)23(36)31-16-6-4-15(28)5-7-16)20-9-8-17(12-19(20)25)33-14-18(38-24(33)37)13-30-22(35)21(26)27/h4-9,12,18,21,29H,3,10-11,13-14,28H2,1-2H3,(H,30,35)(H,31,36)/t18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide?
N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide has a molecular weight of 537.54 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[2-[(4-aminophenyl)carbamoyl-(methylamino)amino]ethyl-ethylamino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 89217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).