(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C19H24F3N3O3 — CID 98649783

IUPAC(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24F3N3O3/c1-10(15-8-12-3-4-13(15)7-12)24-18(26)11(2)23-16-6-5-14(19(20,21)22)9-17(16)25(27)28/h5-6,9-13,15,23H,3-4,7-8H2,1-2H3,(H,24,26)/t10-,11+,12+,13+,15+/m1/s1
InChIKeyVTMNLTYPYBEUOM-MCZMQQNQSA-N
MW399.41 g/mol
LogP4.35
Rot. Bonds6

About (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide

(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 98649783) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID98649783
Molecular FormulaC19H24F3N3O3
Molecular Weight399.41 g/mol
Exact Mass399.18
IUPAC Name(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESC[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H24F3N3O3/c1-10(15-8-12-3-4-13(15)7-12)24-18(26)11(2)23-16-6-5-14(19(20,21)22)9-17(16)25(27)28/h5-6,9-13,15,23H,3-4,7-8H2,1-2H3,(H,24,26)/t10-,11+,12+,13+,15+/m1/s1
InChIKeyVTMNLTYPYBEUOM-MCZMQQNQSA-N
XLogP4.35
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]-N-phenylpropanamide
CID 7610238
4-methyl-N'-[(2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]benzohydrazide
CID 7858184
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566909
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160232
1-morpholin-4-yl-2-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 78777112
(2S)-N-(2,4-dimethylphenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7610367
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-nitrophenyl)acetamide
CID 98752047
(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
(2R)-2-(4-acetamidoanilino)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]propanamide
CID 98613619
1-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxy-4-nitrophenyl)urea
CID 98301037
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 98398128

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 98649783) is (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is VTMNLTYPYBEUOM-MCZMQQNQSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c1-10(15-8-12-3-4-13(15)7-12)24-18(26)11(2)23-16-6-5-14(19(20,21)22)9-17(16)25(27)28/h5-6,9-13,15,23H,3-4,7-8H2,1-2H3,(H,24,26)/t10-,11+,12+,13+,15+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
(2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 399.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 98649783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).