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

C21H23F4N5O — CID 162739866

IUPACN-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
SMILESCC(=O)NC1CCCC(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)=C1NN
InChIInChI=1S/C21H23F4N5O/c1-12(31)28-17-3-2-4-18(20(17)30-26)29-19-10-13(5-6-27-19)7-14-8-15(21(23,24)25)11-16(22)9-14/h5-6,8-11,17,30H,2-4,7,26H2,1H3,(H,27,29)(H,28,31)
InChIKeyUYCDMMZTVGESIB-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.61
Rot. Bonds6

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

N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide (PubChem CID 162739866) has the molecular formula C21H23F4N5O and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
PubChem CID162739866
Molecular FormulaC21H23F4N5O
Molecular Weight437.44 g/mol
Exact Mass437.18
IUPAC NameN-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
SMILESCC(=O)NC1CCCC(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)=C1NN
InChIInChI=1S/C21H23F4N5O/c1-12(31)28-17-3-2-4-18(20(17)30-26)29-19-10-13(5-6-27-19)7-14-8-15(21(23,24)25)11-16(22)9-14/h5-6,8-11,17,30H,2-4,7,26H2,1H3,(H,27,29)(H,28,31)
InChIKeyUYCDMMZTVGESIB-UHFFFAOYSA-N
XLogP3.61
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
CID 162739859
(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
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
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
[(E)-3-carbamoyl-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-(methylamino)pent-2-enyl] formate
CID 167515457
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
CID 156852733
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide?
The IUPAC name of N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide (CID 162739866) is N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide.
What is the SMILES notation for N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide?
The canonical SMILES for N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide is CC(=O)NC1CCCC(Nc2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)=C1NN.
What is the InChIKey of N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide?
The InChIKey is UYCDMMZTVGESIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N5O/c1-12(31)28-17-3-2-4-18(20(17)30-26)29-19-10-13(5-6-27-19)7-14-8-15(21(23,24)25)11-16(22)9-14/h5-6,8-11,17,30H,2-4,7,26H2,1H3,(H,27,29)(H,28,31).
What are the key properties of N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide?
N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide has a molecular weight of 437.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide is sourced from PubChem (CID 162739866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).