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

C24H28F4N4O3 — CID 155883423

IUPACN-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCCF)nc3)N2)c1
InChIInChI=1S/C24H28F4N4O3/c1-14(2)23(34)30-12-15-4-6-18(24(26,27)28)17(10-15)22-31-19(11-20(33)32-22)16-5-7-21(29-13-16)35-9-3-8-25/h4-7,10,13-14,19,22,31H,3,8-9,11-12H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyFVJHICPZRSFIRR-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.96
Rot. Bonds9

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

N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883423) has the molecular formula C24H28F4N4O3 and a molecular weight of 496.51 g/mol. Its IUPAC name is N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883423
Molecular FormulaC24H28F4N4O3
Molecular Weight496.51 g/mol
Exact Mass496.21
IUPAC NameN-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCCF)nc3)N2)c1
InChIInChI=1S/C24H28F4N4O3/c1-14(2)23(34)30-12-15-4-6-18(24(26,27)28)17(10-15)22-31-19(11-20(33)32-22)16-5-7-21(29-13-16)35-9-3-8-25/h4-7,10,13-14,19,22,31H,3,8-9,11-12H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyFVJHICPZRSFIRR-UHFFFAOYSA-N
XLogP3.96
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883423) is N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(C2NC(=O)CC(c3ccc(OCCCF)nc3)N2)c1.
What is the InChIKey of N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is FVJHICPZRSFIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N4O3/c1-14(2)23(34)30-12-15-4-6-18(24(26,27)28)17(10-15)22-31-19(11-20(33)32-22)16-5-7-21(29-13-16)35-9-3-8-25/h4-7,10,13-14,19,22,31H,3,8-9,11-12H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 496.51 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(3-fluoropropoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).