(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C22H23F2N5O2 — CID 11177823

IUPAC(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CNCCCF)cc2)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c23-8-1-9-25-13-16-2-4-17(5-3-16)20-7-6-18(12-21(20)24)29-15-19(31-22(29)30)14-28-11-10-26-27-28/h2-7,10-12,19,25H,1,8-9,13-15H2/t19-/m0/s1
InChIKeyXJGCOYXARJFEJD-IBGZPJMESA-N
MW427.46 g/mol
LogP3.56
Rot. Bonds9

About (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 11177823) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID11177823
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CNCCCF)cc2)c(F)c1
InChIInChI=1S/C22H23F2N5O2/c23-8-1-9-25-13-16-2-4-17(5-3-16)20-7-6-18(12-21(20)24)29-15-19(31-22(29)30)14-28-11-10-26-27-28/h2-7,10-12,19,25H,1,8-9,13-15H2/t19-/m0/s1
InChIKeyXJGCOYXARJFEJD-IBGZPJMESA-N
XLogP3.56
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]methylamino]propanenitrile
CID 11718711
N-[[(5S)-3-[3-fluoro-4-[4-[[3-(triazol-1-yl)propylamino]methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 23403901
(5R)-3-[3-fluoro-4-[4-(imidazol-1-ylmethyl)phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 11690245
3-[4-[4-[5,5-bis(hydroxymethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 73086611
(5R)-3-[3-fluoro-4-[6-(nitrosomethyl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 91314521
(5R)-3-[3-fluoro-4-[2-fluoro-4-[5-(hydroxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59749414
N-[[(5S)-3-[3-fluoro-4-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11756137
(5R)-3-(3-fluoro-4-thiophen-2-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 141353390
(5R)-3-[4-[5-(aminomethyl)-1,3,4-thiadiazol-2-yl]-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 59988993
(5R)-3-[3-fluoro-4-[6-[(1S)-1-methoxyethyl]-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 23626437
N-[[3-[3-fluoro-4-[4-[2-(triazol-1-yl)ethyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22274316
3-[3-fluoro-4-(triazol-1-yl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 154456896

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 11177823) is (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CNCCCF)cc2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is XJGCOYXARJFEJD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23F2N5O2/c23-8-1-9-25-13-16-2-4-17(5-3-16)20-7-6-18(12-21(20)24)29-15-19(31-22(29)30)14-28-11-10-26-27-28/h2-7,10-12,19,25H,1,8-9,13-15H2/t19-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 427.46 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11177823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).