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

C20H16F3N3O3 — CID 142783581

IUPAC3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-8-6-15(7-9-17)3-1-4-16-10-13-25(14-11-16)19-18(26(27)28)5-2-12-24-19/h2,4-9,12H,10-11,13-14H2
InChIKeyIIUFYROWBRFTMB-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.47
Rot. Bonds3

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

3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine (PubChem CID 142783581) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine.

Molecular Properties

Compound Name3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
PubChem CID142783581
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine
SMILESO=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-8-6-15(7-9-17)3-1-4-16-10-13-25(14-11-16)19-18(26(27)28)5-2-12-24-19/h2,4-9,12H,10-11,13-14H2
InChIKeyIIUFYROWBRFTMB-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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The IUPAC name of 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine (CID 142783581) is 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine.
What is the SMILES notation for 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The canonical SMILES for 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine is O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
The InChIKey is IIUFYROWBRFTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c21-20(22,23)29-17-8-6-15(7-9-17)3-1-4-16-10-13-25(14-11-16)19-18(26(27)28)5-2-12-24-19/h2,4-9,12H,10-11,13-14H2.
What are the key properties of 3-nitro-2-[4-[3-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine?
3-nitro-2-[4-[3-[4-(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-[4-(trifluoromethoxy)phenyl]prop-2-ynylidene]piperidin-1-yl]pyridine is sourced from PubChem (CID 142783581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).