(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

C21H17F4N3O3 — CID 129273609

IUPAC(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cc[nH]c12
InChIInChI=1S/C21H17F4N3O3/c1-11-18(14-7-15(21(23,24)25)9-16(22)8-14)31-20(30)28(11)19(29)27-10-13-4-2-3-12-5-6-26-17(12)13/h2-9,11,18,26H,10H2,1H3,(H,27,29)/t11-,18-/m0/s1
InChIKeyCHLICXSFMNPVLO-VOJFVSQTSA-N
MW435.38 g/mol
LogP5.12
Rot. Bonds3

About (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide

(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (PubChem CID 129273609) has the molecular formula C21H17F4N3O3 and a molecular weight of 435.38 g/mol. Its IUPAC name is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
PubChem CID129273609
Molecular FormulaC21H17F4N3O3
Molecular Weight435.38 g/mol
Exact Mass435.12
IUPAC Name(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide
SMILESC[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cc[nH]c12
InChIInChI=1S/C21H17F4N3O3/c1-11-18(14-7-15(21(23,24)25)9-16(22)8-14)31-20(30)28(11)19(29)27-10-13-4-2-3-12-5-6-26-17(12)13/h2-9,11,18,26H,10H2,1H3,(H,27,29)/t11-,18-/m0/s1
InChIKeyCHLICXSFMNPVLO-VOJFVSQTSA-N
XLogP5.12
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.38
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US11141410, Example 4
CID 129273420
US11141410, Example 15
CID 129273608
US11141410, Example 48
CID 129273657
N-[(S)-1-(3,5-Dimethyl-benzyloxymethyl)-2-(1H-indol-3-yl)-ethyl]-acetamide
CID 44385121
(4S)-4-[[3-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]methyl]-3-methyl-1,3-oxazolidin-2-one
CID 44531701
US11141410, Example 2
CID 129273442
US11141410, Example 31
CID 129273448
US11141410, Example 10
CID 129273614
US11141410, Example 37
CID 129273622
US11141410, Example 35
CID 129273623
US11141410, Example 22
CID 129273644
US11141410, Example 34
CID 129273652

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide (CID 129273609) is (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1cccc2cc[nH]c12.
What is the InChIKey of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
The InChIKey is CHLICXSFMNPVLO-VOJFVSQTSA-N. The full InChI is InChI=1S/C21H17F4N3O3/c1-11-18(14-7-15(21(23,24)25)9-16(22)8-14)31-20(30)28(11)19(29)27-10-13-4-2-3-12-5-6-26-17(12)13/h2-9,11,18,26H,10H2,1H3,(H,27,29)/t11-,18-/m0/s1.
What are the key properties of (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide?
(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide has a molecular weight of 435.38 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(1H-indol-7-ylmethyl)-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).