2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C24H26F6N4O3 — CID 155883421

IUPAC2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCC(F)(F)F)nc3)N2)c1
InChIInChI=1S/C24H26F6N4O3/c1-13(2)22(36)32-11-14-3-5-17(24(28,29)30)16(9-14)21-33-18(10-19(35)34-21)15-4-6-20(31-12-15)37-8-7-23(25,26)27/h3-6,9,12-13,18,21,33H,7-8,10-11H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyGKLSZHPJYYMPRU-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.55
Rot. Bonds8

About 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883421) has the molecular formula C24H26F6N4O3 and a molecular weight of 532.49 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID155883421
Molecular FormulaC24H26F6N4O3
Molecular Weight532.49 g/mol
Exact Mass532.19
IUPAC Name2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCC(F)(F)F)nc3)N2)c1
InChIInChI=1S/C24H26F6N4O3/c1-13(2)22(36)32-11-14-3-5-17(24(28,29)30)16(9-14)21-33-18(10-19(35)34-21)15-4-6-20(31-12-15)37-8-7-23(25,26)27/h3-6,9,12-13,18,21,33H,7-8,10-11H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyGKLSZHPJYYMPRU-UHFFFAOYSA-N
XLogP4.55
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883421) is 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCC(F)(F)F)nc3)N2)c1.
What is the InChIKey of 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is GKLSZHPJYYMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O3/c1-13(2)22(36)32-11-14-3-5-17(24(28,29)30)16(9-14)21-33-18(10-19(35)34-21)15-4-6-20(31-12-15)37-8-7-23(25,26)27/h3-6,9,12-13,18,21,33H,7-8,10-11H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 532.49 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[4-oxo-6-[6-(3,3,3-trifluoropropoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).