N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide

C22H28F4N6O2 — CID 167496813

IUPACN-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(CC2=NC/C(=C(/N)OC(N)C(F)(F)F)C=C2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28F4N6O2/c1-2-30-9-11-31(12-10-30)21(33)32(18-7-4-16(23)5-8-18)14-17-6-3-15(13-29-17)19(27)34-20(28)22(24,25)26/h3-8,20H,2,9-14,27-28H2,1H3/b19-15-
InChIKeyJKZYXRWSIRJXOO-CYVLTUHYSA-N
MW484.50 g/mol
LogP2.43
Rot. Bonds6

About N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide

N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 167496813) has the molecular formula C22H28F4N6O2 and a molecular weight of 484.50 g/mol. Its IUPAC name is N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
PubChem CID167496813
Molecular FormulaC22H28F4N6O2
Molecular Weight484.50 g/mol
Exact Mass484.22
IUPAC NameN-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
SMILESCCN1CCN(C(=O)N(CC2=NC/C(=C(/N)OC(N)C(F)(F)F)C=C2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H28F4N6O2/c1-2-30-9-11-31(12-10-30)21(33)32(18-7-4-16(23)5-8-18)14-17-6-3-15(13-29-17)19(27)34-20(28)22(24,25)26/h3-8,20H,2,9-14,27-28H2,1H3/b19-15-
InChIKeyJKZYXRWSIRJXOO-CYVLTUHYSA-N
XLogP2.43
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(4-fluorophenyl)-N-[[4-[5-(trifluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxamide
CID 171831867
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 157495310
N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(4-fluorophenyl)methanesulfonamide
CID 53281423
3-(N-[2-(4-ethylpiperazin-1-yl)acetyl]-4-fluoroanilino)propanamide
CID 39980549
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 159504372
1-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 113197344
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
2-(4-ethylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-2-oxoacetamide
CID 108529654
4-ethyl-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 134584295
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606

Frequently Asked Questions

What is the IUPAC name of N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide (CID 167496813) is N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide is CCN1CCN(C(=O)N(CC2=NC/C(=C(/N)OC(N)C(F)(F)F)C=C2)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is JKZYXRWSIRJXOO-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H28F4N6O2/c1-2-30-9-11-31(12-10-30)21(33)32(18-7-4-16(23)5-8-18)14-17-6-3-15(13-29-17)19(27)34-20(28)22(24,25)26/h3-8,20H,2,9-14,27-28H2,1H3/b19-15-.
What are the key properties of N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide?
N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3Z)-3-[amino-(1-amino-2,2,2-trifluoroethoxy)methylidene]-2H-pyridin-6-yl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 167496813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).