N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide

C20H18F4N2O4 — CID 86890468

IUPACN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(OCC(F)(F)C(F)F)nc2)ccc1OC
InChIInChI=1S/C20H18F4N2O4/c1-3-8-29-16-9-13(4-6-15(16)28-2)10-26-18(27)14-5-7-17(25-11-14)30-12-20(23,24)19(21)22/h1,4-7,9,11,19H,8,10,12H2,2H3,(H,26,27)
InChIKeyNBAMCCSKPQSEIS-UHFFFAOYSA-N
MW426.37 g/mol
LogP3.31
Rot. Bonds10

About N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide

N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide (PubChem CID 86890468) has the molecular formula C20H18F4N2O4 and a molecular weight of 426.37 g/mol. Its IUPAC name is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
PubChem CID86890468
Molecular FormulaC20H18F4N2O4
Molecular Weight426.37 g/mol
Exact Mass426.12
IUPAC NameN-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
SMILESC#CCOc1cc(CNC(=O)c2ccc(OCC(F)(F)C(F)F)nc2)ccc1OC
InChIInChI=1S/C20H18F4N2O4/c1-3-8-29-16-9-13(4-6-15(16)28-2)10-26-18(27)14-5-7-17(25-11-14)30-12-20(23,24)19(21)22/h1,4-7,9,11,19H,8,10,12H2,2H3,(H,26,27)
InChIKeyNBAMCCSKPQSEIS-UHFFFAOYSA-N
XLogP3.31
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46446596
4-bromo-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]benzamide
CID 86878304
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 86878265
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221
N-(1-amino-2-methylpropan-2-yl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide;hydrochloride
CID 119525133
1-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856476
N-[3-(aminomethyl)pentan-3-yl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119572061
1-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119350550
N-(pyrrolidin-2-ylmethyl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119514748
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]oxamide
CID 86881191
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide (CID 86890468) is N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide is C#CCOc1cc(CNC(=O)c2ccc(OCC(F)(F)C(F)F)nc2)ccc1OC.
What is the InChIKey of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide?
The InChIKey is NBAMCCSKPQSEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O4/c1-3-8-29-16-9-13(4-6-15(16)28-2)10-26-18(27)14-5-7-17(25-11-14)30-12-20(23,24)19(21)22/h1,4-7,9,11,19H,8,10,12H2,2H3,(H,26,27).
What are the key properties of N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide?
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide has a molecular weight of 426.37 g/mol, XLogP of 3.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide is sourced from PubChem (CID 86890468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).