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

C27H35F3N4O4 — CID 155883365

IUPACN-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C27H35F3N4O4/c1-4-5-10-37-11-12-38-24-9-7-19(16-31-24)22-14-23(35)34-25(33-22)20-13-18(15-32-26(36)17(2)3)6-8-21(20)27(28,29)30/h6-9,13,16-17,22,25,33H,4-5,10-12,14-15H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyALUDGZHSGKUVQK-UHFFFAOYSA-N
MW536.60 g/mol
LogP4.42
Rot. Bonds12

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

N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883365) has the molecular formula C27H35F3N4O4 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID155883365
Molecular FormulaC27H35F3N4O4
Molecular Weight536.60 g/mol
Exact Mass536.26
IUPAC NameN-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCCCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
InChIInChI=1S/C27H35F3N4O4/c1-4-5-10-37-11-12-38-24-9-7-19(16-31-24)22-14-23(35)34-25(33-22)20-13-18(15-32-26(36)17(2)3)6-8-21(20)27(28,29)30/h6-9,13,16-17,22,25,33H,4-5,10-12,14-15H2,1-3H3,(H,32,36)(H,34,35)
InChIKeyALUDGZHSGKUVQK-UHFFFAOYSA-N
XLogP4.42
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.42
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 N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883365) is N-[[3-[4-[6-(2-butoxyethoxy)-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-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1.
What is the InChIKey of N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is ALUDGZHSGKUVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O4/c1-4-5-10-37-11-12-38-24-9-7-19(16-31-24)22-14-23(35)34-25(33-22)20-13-18(15-32-26(36)17(2)3)6-8-21(20)27(28,29)30/h6-9,13,16-17,22,25,33H,4-5,10-12,14-15H2,1-3H3,(H,32,36)(H,34,35).
What are the key properties of N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 536.60 g/mol, XLogP of 4.42, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[6-(2-butoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).