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

C26H33F3N4O4 — CID 155883363

IUPAC2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-23-8-6-18(15-30-23)21-13-22(34)33-24(32-21)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,21,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyWMHBZZQBBACMQV-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.03
Rot. Bonds11

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

2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883363) has the molecular formula C26H33F3N4O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID155883363
Molecular FormulaC26H33F3N4O4
Molecular Weight522.57 g/mol
Exact Mass522.25
IUPAC Name2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-23-8-6-18(15-30-23)21-13-22(34)33-24(32-21)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,21,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyWMHBZZQBBACMQV-UHFFFAOYSA-N
XLogP4.03
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883363) is 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-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-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1.
What is the InChIKey of 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is WMHBZZQBBACMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-23-8-6-18(15-30-23)21-13-22(34)33-24(32-21)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,21,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 522.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).