4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide

C20H27F2N3O2 — CID 155454868

IUPAC4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESC/C=C(F)\C(=C/CC)N1CCN(C(=O)NCc2cccc(OC)c2F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-4-7-17(16(21)5-2)24-10-12-25(13-11-24)20(26)23-14-15-8-6-9-18(27-3)19(15)22/h5-9H,4,10-14H2,1-3H3,(H,23,26)/b16-5+,17-7+
InChIKeyPTUPVHNSSVEVCY-UXWJTHQMSA-N
MW379.45 g/mol
LogP3.83
Rot. Bonds6

About 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide

4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 155454868) has the molecular formula C20H27F2N3O2 and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID155454868
Molecular FormulaC20H27F2N3O2
Molecular Weight379.45 g/mol
Exact Mass379.21
IUPAC Name4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESC/C=C(F)\C(=C/CC)N1CCN(C(=O)NCc2cccc(OC)c2F)CC1
InChIInChI=1S/C20H27F2N3O2/c1-4-7-17(16(21)5-2)24-10-12-25(13-11-24)20(26)23-14-15-8-6-9-18(27-3)19(15)22/h5-9H,4,10-14H2,1-3H3,(H,23,26)/b16-5+,17-7+
InChIKeyPTUPVHNSSVEVCY-UXWJTHQMSA-N
XLogP3.83
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 38150329
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4-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 39722655
cis-(1S,3R)-3-[(2-fluoro-3-methoxyphenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 146137048
4-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27133567
1-(1-ethylpiperidin-4-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 104791714
4-(3,5-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108119
4-[2-(4-methoxyphenoxy)ethyl]-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 33252826
(E,2Z)-2-(1-aminoethylidene)-4-fluoro-N-[(2-fluoro-3-methoxyphenyl)methyl]hex-3-enamide
CID 89148231
4-formyl-N-[(2-methoxyphenoxy)methyl]piperazine-1-carboxamide
CID 108892305
N-[(2-methoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 27517460
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 155454868) is 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide is C/C=C(F)\C(=C/CC)N1CCN(C(=O)NCc2cccc(OC)c2F)CC1.
What is the InChIKey of 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is PTUPVHNSSVEVCY-UXWJTHQMSA-N. The full InChI is InChI=1S/C20H27F2N3O2/c1-4-7-17(16(21)5-2)24-10-12-25(13-11-24)20(26)23-14-15-8-6-9-18(27-3)19(15)22/h5-9H,4,10-14H2,1-3H3,(H,23,26)/b16-5+,17-7+.
What are the key properties of 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide?
4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 379.45 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-3-fluorohepta-2,4-dien-4-yl]-N-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 155454868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).