1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine

C39H34ClF3N8O5 — CID 91294787

IUPAC1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
SMILESC=C(C#Cc1ccc(Cl)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O3.C19H17ClN4O2/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19;1-15(4-5-16-6-8-17(20)9-7-16)22-11-13-23(14-12-22)19-18(24(25)26)3-2-10-21-19/h2-6,9,14H,1,10-13H2;2-3,6-10H,1,11-14H2
InChIKeyXOJGNVQFUDSQLM-UHFFFAOYSA-N
MW787.20 g/mol
LogP6.91
Rot. Bonds7

About 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine

1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine (PubChem CID 91294787) has the molecular formula C39H34ClF3N8O5 and a molecular weight of 787.20 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
PubChem CID91294787
Molecular FormulaC39H34ClF3N8O5
Molecular Weight787.20 g/mol
Exact Mass786.23
IUPAC Name1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
SMILESC=C(C#Cc1ccc(Cl)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O3.C19H17ClN4O2/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19;1-15(4-5-16-6-8-17(20)9-7-16)22-11-13-23(14-12-22)19-18(24(25)26)3-2-10-21-19/h2-6,9,14H,1,10-13H2;2-3,6-10H,1,11-14H2
InChIKeyXOJGNVQFUDSQLM-UHFFFAOYSA-N
XLogP6.91
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.20
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine with MolForge

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Related Compounds

1-(3-Nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
CID 20763822
(2S)-4-(3-chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 57762340
4-(3-Chloro-5-nitropyridin-2-yl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 68246682
1,2-Bis[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-1-(6-methyl-5-nitro-2-pyridinyl)-2-[3-(trifluoromethyl)-2-pyridinyl]hydrazine
CID 68859432
3-Nitro-2-(4-{3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene}piperidin-1-yl)pyridine
CID 86627347
3-Nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
CID 142783581
1-[4-(3-Nitropyridin-2-yl)piperazin-1-yl]-3-[3-(trifluoromethoxy)phenyl]prop-2-yn-1-one
CID 142827413
2-chloro-3-nitro-5-(trifluoromethyl)pyridine;N-(6-methoxy-3-pyridinyl)-3-nitro-5-(trifluoromethyl)pyridin-2-amine;2-N-(6-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyridine-2,3-diamine
CID 157180030
1-[4-(3-Chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-fluorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine
CID 157970085
N-[5-chloro-6-[(3S)-3-ethyl-4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-3-pyridinyl]-4-cyclopropylimino-1,1-dioxo-1,2,5-thiadiazol-3-amine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-1-cyclohexyl-2-ethylpiperazine;(2S)-4-(3-chloro-5-nitro-2-pyridinyl)-2-ethyl-1-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazine
CID 158868544
1-(5-Chloro-3-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
CID 133497669
1-(3-Chloro-5-nitro-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperidin-4-ol
CID 133497677

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The IUPAC name of 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine (CID 91294787) is 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine.
What is the SMILES notation for 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The canonical SMILES for 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine is C=C(C#Cc1ccc(Cl)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.C=C(C#Cc1cccc(OC(F)(F)F)c1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
The InChIKey is XOJGNVQFUDSQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3.C19H17ClN4O2/c1-15(7-8-16-4-2-5-17(14-16)30-20(21,22)23)25-10-12-26(13-11-25)19-18(27(28)29)6-3-9-24-19;1-15(4-5-16-6-8-17(20)9-7-16)22-11-13-23(14-12-22)19-18(24(25)26)3-2-10-21-19/h2-6,9,14H,1,10-13H2;2-3,6-10H,1,11-14H2.
What are the key properties of 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine?
1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine has a molecular weight of 787.20 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-(3-nitro-2-pyridinyl)-4-[4-[3-(trifluoromethoxy)phenyl]but-1-en-3-yn-2-yl]piperazine is sourced from PubChem (CID 91294787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).