(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one

C17H20F2N6O2 — CID 68940980

IUPAC(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CCC(n4nccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N6O2/c18-14-7-12(24-10-13(9-20)27-17(24)26)8-15(19)16(14)23-5-1-11(2-6-23)25-21-3-4-22-25/h3-4,7-8,11,13H,1-2,5-6,9-10,20H2/t13-/m0/s1
InChIKeyGFQPTHKZZDMJHB-ZDUSSCGKSA-N
MW378.38 g/mol
LogP1.68
Rot. Bonds4

About (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 68940980) has the molecular formula C17H20F2N6O2 and a molecular weight of 378.38 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID68940980
Molecular FormulaC17H20F2N6O2
Molecular Weight378.38 g/mol
Exact Mass378.16
IUPAC Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CCC(n4nccn4)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H20F2N6O2/c18-14-7-12(24-10-13(9-20)27-17(24)26)8-15(19)16(14)23-5-1-11(2-6-23)25-21-3-4-22-25/h3-4,7-8,11,13H,1-2,5-6,9-10,20H2/t13-/m0/s1
InChIKeyGFQPTHKZZDMJHB-ZDUSSCGKSA-N
XLogP1.68
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(aminomethyl)-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3,5-difluorophenyl]-1,3-oxazolidin-2-one
CID 68878196
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-oxo-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
CID 70908944
5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
N-[[3-[4-[4-(benzotriazol-2-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68939949
N-[[(5S)-3-[3,5-difluoro-4-[3-fluoro-4-(triazol-2-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943056
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[1-(2-hydroxyacetyl)-1,2,5-triazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 71043902
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[2-(4-methylpiperazine-1-carbonyl)-1,2,5-oxadiazepan-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 89067473
N-[[(5S)-3-[4-[4-[5-(acetamidomethyl)tetrazol-2-yl]piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938285
(5R)-3-(3,5-difluoro-4-morpholin-4-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 126495772
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 68940980) is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2cc(F)c(N3CCC(n4nccn4)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is GFQPTHKZZDMJHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F2N6O2/c18-14-7-12(24-10-13(9-20)27-17(24)26)8-15(19)16(14)23-5-1-11(2-6-23)25-21-3-4-22-25/h3-4,7-8,11,13H,1-2,5-6,9-10,20H2/t13-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 378.38 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-[4-(triazol-2-yl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 68940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).