3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one

C19H18F4N4O — CID 162739859

IUPAC3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
SMILESNNC1=C(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1=O
InChIInChI=1S/C19H18F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)26-15-2-1-3-16(28)18(15)27-24/h4-5,7-10,27H,1-3,6,24H2,(H,25,26)
InChIKeyNMQHAGAUDZTELR-UHFFFAOYSA-N
MW394.37 g/mol
LogP3.67
Rot. Bonds5

About 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one

3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one (PubChem CID 162739859) has the molecular formula C19H18F4N4O and a molecular weight of 394.37 g/mol. Its IUPAC name is 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
PubChem CID162739859
Molecular FormulaC19H18F4N4O
Molecular Weight394.37 g/mol
Exact Mass394.14
IUPAC Name3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
SMILESNNC1=C(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1=O
InChIInChI=1S/C19H18F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)26-15-2-1-3-16(28)18(15)27-24/h4-5,7-10,27H,1-3,6,24H2,(H,25,26)
InChIKeyNMQHAGAUDZTELR-UHFFFAOYSA-N
XLogP3.67
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
CID 162739866
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
CID 170311847
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
CID 162739813
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
CID 156852758
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 169001564
[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
CID 167515457
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
CID 162739870
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
3-[[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]amino]-4-(methylaminomethyl)-1,2-dihydropyrrol-5-one
CID 156735340
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852785

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one?
The IUPAC name of 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one (CID 162739859) is 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one?
The canonical SMILES for 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one is NNC1=C(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1=O.
What is the InChIKey of 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one?
The InChIKey is NMQHAGAUDZTELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4O/c20-14-8-12(7-13(10-14)19(21,22)23)6-11-4-5-25-17(9-11)26-15-2-1-3-16(28)18(15)27-24/h4-5,7-10,27H,1-3,6,24H2,(H,25,26).
What are the key properties of 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one?
3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one has a molecular weight of 394.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one is sourced from PubChem (CID 162739859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).