(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

C19H17F3N6O2 — CID 31395317

IUPAC(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(-c2nnn([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1
InChIInChI=1S/C19H17F3N6O2/c1-10-3-5-12(6-4-10)18-25-27-28(26-18)11(2)19(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,11H,9H2,1-2H3,(H,23,30)(H,24,29)/t11-/m1/s1
InChIKeyONNJJETUZKGOHI-LLVKDONJSA-N
MW418.38 g/mol
LogP2.38
Rot. Bonds6

About (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide

(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (PubChem CID 31395317) has the molecular formula C19H17F3N6O2 and a molecular weight of 418.38 g/mol. Its IUPAC name is (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
PubChem CID31395317
Molecular FormulaC19H17F3N6O2
Molecular Weight418.38 g/mol
Exact Mass418.14
IUPAC Name(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
SMILESCc1ccc(-c2nnn([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1
InChIInChI=1S/C19H17F3N6O2/c1-10-3-5-12(6-4-10)18-25-27-28(26-18)11(2)19(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,11H,9H2,1-2H3,(H,23,30)(H,24,29)/t11-/m1/s1
InChIKeyONNJJETUZKGOHI-LLVKDONJSA-N
XLogP2.38
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 7489678
2-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide;hydrochloride
CID 119268558
2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 26495308
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 2515229
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(3,4-difluorophenyl)propanamide
CID 46583110
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide
CID 31458753
2-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571611
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2-methylsulfanylphenyl)propanamide
CID 42986987
3-(4-methylphenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 16574561
N-(4-chloro-2-fluorophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 9355146
2-(2-methylpropylcarbamoylamino)-N-(2,3,4-trifluorophenyl)acetamide
CID 41468828

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide (CID 31395317) is (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is Cc1ccc(-c2nnn([C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2)cc1.
What is the InChIKey of (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
The InChIKey is ONNJJETUZKGOHI-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17F3N6O2/c1-10-3-5-12(6-4-10)18-25-27-28(26-18)11(2)19(30)23-9-15(29)24-14-8-7-13(20)16(21)17(14)22/h3-8,11H,9H2,1-2H3,(H,23,30)(H,24,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide?
(2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide has a molecular weight of 418.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide is sourced from PubChem (CID 31395317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).