N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide

C22H27FN2O3 — CID 100772730

IUPACN-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C)n1
InChIInChI=1S/C22H27FN2O3/c1-3-4-13-28-20-10-9-19(16(2)24-20)25-21(26)22(11-14-27-15-12-22)17-5-7-18(23)8-6-17/h5-10H,3-4,11-15H2,1-2H3,(H,25,26)
InChIKeySQRHJRQUUURPFU-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.39
Rot. Bonds7

About N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide

N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide (PubChem CID 100772730) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide
PubChem CID100772730
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC NameN-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C)n1
InChIInChI=1S/C22H27FN2O3/c1-3-4-13-28-20-10-9-19(16(2)24-20)25-21(26)22(11-14-27-15-12-22)17-5-7-18(23)8-6-17/h5-10H,3-4,11-15H2,1-2H3,(H,25,26)
InChIKeySQRHJRQUUURPFU-UHFFFAOYSA-N
XLogP4.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100773165
4-(4-fluorophenyl)-N-(6-methoxy-2-methyl-3-pyridinyl)oxane-4-carboxamide
CID 99620718
N-(4-butoxy-3,5-dimethylphenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683972
N-(6-butoxy-2-methyl-3-pyridinyl)-1-methoxycycloheptane-1-carboxamide
CID 100775270
N-(4-butoxyphenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100686987
1-(2-fluorophenyl)-N-(2-methyl-6-propoxy-3-pyridinyl)cyclohexane-1-carboxamide
CID 100771052
N-(4-butoxy-2-cyanophenyl)-4-(4-methoxyphenyl)oxane-4-carboxamide
CID 100750267
4-(4-fluorophenyl)-N-(8-methoxyquinolin-5-yl)oxane-4-carboxamide
CID 100772769
ethyl 5-[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749097
1-ethoxy-N-(2-methyl-6-propoxy-3-pyridinyl)cyclopentane-1-carboxamide
CID 100776904
N-(2-chloro-4-fluorophenyl)-4-(4-fluorophenyl)oxane-4-carboxamide
CID 60582532
1-ethoxy-N-(2-methyl-6-propoxy-3-pyridinyl)cyclohexane-1-carboxamide
CID 100776979

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The IUPAC name of N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide (CID 100772730) is N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide.
What is the SMILES notation for N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The canonical SMILES for N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide is CCCCOc1ccc(NC(=O)C2(c3ccc(F)cc3)CCOCC2)c(C)n1.
What is the InChIKey of N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
The InChIKey is SQRHJRQUUURPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-3-4-13-28-20-10-9-19(16(2)24-20)25-21(26)22(11-14-27-15-12-22)17-5-7-18(23)8-6-17/h5-10H,3-4,11-15H2,1-2H3,(H,25,26).
What are the key properties of N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide?
N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-2-methyl-3-pyridinyl)-4-(4-fluorophenyl)oxane-4-carboxamide is sourced from PubChem (CID 100772730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).