3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine

C20H16F3N3O3 — CID 86627347

IUPAC3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-7-2-6-16(14-17)5-1-4-15-9-12-25(13-10-15)19-18(26(27)28)8-3-11-24-19/h2-4,6-8,11,14H,9-10,12-13H2
InChIKeyPIRFRBWOCLKSIW-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.47
Rot. Bonds3

About 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine

3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine (PubChem CID 86627347) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
PubChem CID86627347
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-7-2-6-16(14-17)5-1-4-15-9-12-25(13-10-15)19-18(26(27)28)8-3-11-24-19/h2-4,6-8,11,14H,9-10,12-13H2
InChIKeyPIRFRBWOCLKSIW-UHFFFAOYSA-N
XLogP4.47
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-5-nitropyridin-2-amine
CID 3455584
N-[(2-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 7446717
1-(2-Methoxyphenyl)-4-(5-nitropyridin-2-yl)piperazine
CID 2848878
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092
N-[(4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 4269084
1-(4-Methoxyphenyl)-4-(6-nitropyridin-3-yl)piperazine
CID 4877616
1-(4-(3-Methoxyphenyl)cyclohex-3-enyl)-4-(pyridin-2-yl)piperazine
CID 10948076
1-[4-(3-Methoxy-phenyl)-butyl]-4-pyridin-2-yl-piperazine
CID 11809531
3-(Trifluoromethyl)phenyl 4-(3-(trifluoromethyl)pyridin-2-yl)piperazine-1-carboxylate
CID 46879962
1-(1,3-Benzodioxol-5-ylmethyl)-4-(5-nitropyridin-2-yl)piperazine
CID 2859764
6,7-dimethoxy-2-(3-nitropyridin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 4972923
1-(2-methoxyphenyl)-N,N-dimethyl-N'-(3-nitro-2-pyridinyl)ethane-1,2-diamine
CID 16338678

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The IUPAC name of 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine (CID 86627347) is 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The canonical SMILES for 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The InChIKey is PIRFRBWOCLKSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-7-2-6-16(14-17)5-1-4-15-9-12-25(13-10-15)19-18(26(27)28)8-3-11-24-19/h2-4,6-8,11,14H,9-10,12-13H2.
What are the key properties of 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine has a molecular weight of 403.36 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[4-[3-[3-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine is sourced from PubChem (CID 86627347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).