(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

C18H14F3N5O4 — CID 126600302

IUPAC(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCc1cc(N2C[C@@H](C(=O)Nc3ccc(C#N)nc3)O[C@@H]2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O4/c1-10-6-13(4-5-14(10)26(28)29)25-9-15(30-17(25)18(19,20)21)16(27)24-12-3-2-11(7-22)23-8-12/h2-6,8,15,17H,9H2,1H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyFAQGEWQWXFHEKY-DOTOQJQBSA-N
MW421.34 g/mol
LogP2.90
Rot. Bonds4

About (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide

(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (PubChem CID 126600302) has the molecular formula C18H14F3N5O4 and a molecular weight of 421.34 g/mol. Its IUPAC name is (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
PubChem CID126600302
Molecular FormulaC18H14F3N5O4
Molecular Weight421.34 g/mol
Exact Mass421.10
IUPAC Name(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
SMILESCc1cc(N2C[C@@H](C(=O)Nc3ccc(C#N)nc3)O[C@@H]2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H14F3N5O4/c1-10-6-13(4-5-14(10)26(28)29)25-9-15(30-17(25)18(19,20)21)16(27)24-12-3-2-11(7-22)23-8-12/h2-6,8,15,17H,9H2,1H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyFAQGEWQWXFHEKY-DOTOQJQBSA-N
XLogP2.90
TPSA121.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-chloro-4-nitrophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600452
3-(3-chloro-4-cyanophenyl)-N-(6-cyano-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600382
(2R,5S)-3-(3-chloro-4-nitrophenyl)-N-(6-chloro-3-pyridinyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600252
N-(4-acetamidophenyl)-3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600224
[(2S,5S)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methanol
CID 126600223
4-[[3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 126600634
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The IUPAC name of (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide (CID 126600302) is (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide.
What is the SMILES notation for (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The canonical SMILES for (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is Cc1cc(N2C[C@@H](C(=O)Nc3ccc(C#N)nc3)O[C@@H]2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
The InChIKey is FAQGEWQWXFHEKY-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H14F3N5O4/c1-10-6-13(4-5-14(10)26(28)29)25-9-15(30-17(25)18(19,20)21)16(27)24-12-3-2-11(7-22)23-8-12/h2-6,8,15,17H,9H2,1H3,(H,24,27)/t15-,17+/m0/s1.
What are the key properties of (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide?
(2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide has a molecular weight of 421.34 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-(6-cyano-3-pyridinyl)-3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide is sourced from PubChem (CID 126600302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).