2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide

C21H25F3N4O4 — CID 67510831

IUPAC2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NC(C)c2ccc(OCCOCC(F)(F)F)nc2)ccn1
InChIInChI=1S/C21H25F3N4O4/c1-13(2)19(29)28-17-10-15(6-7-25-17)20(30)27-14(3)16-4-5-18(26-11-16)32-9-8-31-12-21(22,23)24/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,27,30)(H,25,28,29)
InChIKeyFFFLRXLAULXMJA-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.52
Rot. Bonds10

About 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide

2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 67510831) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide
PubChem CID67510831
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)Nc1cc(C(=O)NC(C)c2ccc(OCCOCC(F)(F)F)nc2)ccn1
InChIInChI=1S/C21H25F3N4O4/c1-13(2)19(29)28-17-10-15(6-7-25-17)20(30)27-14(3)16-4-5-18(26-11-16)32-9-8-31-12-21(22,23)24/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,27,30)(H,25,28,29)
InChIKeyFFFLRXLAULXMJA-UHFFFAOYSA-N
XLogP3.52
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropanoylamino)-N-[1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 56967013
2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 87427280
N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 162566237
2-(cyclopropanecarbonylamino)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511192
2-(3-methyl-2-oxobutyl)-N-[1-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 161116148
2-(2-cyclopropyl-2-oxoethyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 149045512
2-(2-oxopentyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 158848716
N-[1-[5-chloro-6-(2,2-difluoroethoxy)-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 87426753
N-[1-[6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-2-methylpyridine-4-carboxamide
CID 174687500
2-acetamido-N-[1-[5-(iodomethyl)-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 69087823
2-methyl-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 157284679
2-acetamido-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
CID 67511304

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 67510831) is 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NC(C)c2ccc(OCCOCC(F)(F)F)nc2)ccn1.
What is the InChIKey of 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide?
The InChIKey is FFFLRXLAULXMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-13(2)19(29)28-17-10-15(6-7-25-17)20(30)27-14(3)16-4-5-18(26-11-16)32-9-8-31-12-21(22,23)24/h4-7,10-11,13-14H,8-9,12H2,1-3H3,(H,27,30)(H,25,28,29).
What are the key properties of 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide?
2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 454.45 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-N-[1-[6-[2-(2,2,2-trifluoroethoxy)ethoxy]-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 67510831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).