2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide

C15H21F3N4O4 — CID 143551992

IUPAC2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCNOCC2)c(F)c1)C(F)F
InChIInChI=1S/C15H21F3N4O4/c16-12-7-10(1-2-13(12)21-4-3-20-26-6-5-21)22(25)9-11(23)8-19-15(24)14(17)18/h1-2,7,11,14,20,23,25H,3-6,8-9H2,(H,19,24)/t11-/m0/s1
InChIKeyJGBMPGJUEOONHJ-NSHDSACASA-N
MW378.35 g/mol
LogP0.10
Rot. Bonds7

About 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide

2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide (PubChem CID 143551992) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
PubChem CID143551992
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide
SMILESO=C(NC[C@H](O)CN(O)c1ccc(N2CCNOCC2)c(F)c1)C(F)F
InChIInChI=1S/C15H21F3N4O4/c16-12-7-10(1-2-13(12)21-4-3-20-26-6-5-21)22(25)9-11(23)8-19-15(24)14(17)18/h1-2,7,11,14,20,23,25H,3-6,8-9H2,(H,19,24)/t11-/m0/s1
InChIKeyJGBMPGJUEOONHJ-NSHDSACASA-N
XLogP0.10
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 50.10
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-[3,5-difluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]-2,2-difluoroacetamide;molecular hydrogen;pyridine-3-sulfinic acid
CID 143551861
2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-[2-(2-pyridin-4-ylacetyl)-1,2,5-oxadiazepan-5-yl]anilino]-2-hydroxypropyl]acetamide;molecular hydrogen
CID 143552068
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2-fluorophenyl]-N-(1,3-oxazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 143552067
5-[4-[[(2S)-3-[(2,2-difluoroacetyl)amino]-2-hydroxypropyl]-hydroxyamino]-2,6-difluorophenyl]-N-(1,3-thiazol-2-yl)-1,2,5-oxadiazepane-2-carboxamide
CID 143551849
N-(3-amino-2-hydroxypropyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 23278484
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
tert-butyl N-(2,2-diethoxyethyl)-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 66700385
N-ethyl-N-(3-fluoro-4-piperazin-1-ylphenyl)hexanamide
CID 91610900
benzyl N-[(2S)-2,3-dihydroxypropyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 11961359
[2-[5-[4-[5-[[(2,2-difluoroacetyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-oxadiazepan-2-yl]-2-oxoethyl] acetate
CID 76699313
N-[(3-fluoro-4-piperazin-1-ylphenyl)methyl]cyclopropanecarboxamide
CID 68873168
2,2-difluoro-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23658431

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide (CID 143551992) is 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide is O=C(NC[C@H](O)CN(O)c1ccc(N2CCNOCC2)c(F)c1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide?
The InChIKey is JGBMPGJUEOONHJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F3N4O4/c16-12-7-10(1-2-13(12)21-4-3-20-26-6-5-21)22(25)9-11(23)8-19-15(24)14(17)18/h1-2,7,11,14,20,23,25H,3-6,8-9H2,(H,19,24)/t11-/m0/s1.
What are the key properties of 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide?
2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide has a molecular weight of 378.35 g/mol, XLogP of 0.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(2S)-3-[3-fluoro-N-hydroxy-4-(1,2,5-oxadiazepan-5-yl)anilino]-2-hydroxypropyl]acetamide is sourced from PubChem (CID 143551992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).