1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide

C25H23F4N3O — CID 139408582

IUPAC1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1(N2CCC(c3ccnc4ccc(F)cc34)CC2)CCC1
InChIInChI=1S/C25H23F4N3O/c26-16-2-3-22-19(12-16)18(4-9-30-22)15-5-10-32(11-6-15)25(7-1-8-25)24(33)31-17-13-20(27)23(29)21(28)14-17/h2-4,9,12-15H,1,5-8,10-11H2,(H,31,33)
InChIKeyOJQAGMINMSHOJM-UHFFFAOYSA-N
MW457.47 g/mol
LogP5.53
Rot. Bonds4

About 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide

1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide (PubChem CID 139408582) has the molecular formula C25H23F4N3O and a molecular weight of 457.47 g/mol. Its IUPAC name is 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide
PubChem CID139408582
Molecular FormulaC25H23F4N3O
Molecular Weight457.47 g/mol
Exact Mass457.18
IUPAC Name1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)C1(N2CCC(c3ccnc4ccc(F)cc34)CC2)CCC1
InChIInChI=1S/C25H23F4N3O/c26-16-2-3-22-19(12-16)18(4-9-30-22)15-5-10-32(11-6-15)25(7-1-8-25)24(33)31-17-13-20(27)23(29)21(28)14-17/h2-4,9,12-15H,1,5-8,10-11H2,(H,31,33)
InChIKeyOJQAGMINMSHOJM-UHFFFAOYSA-N
XLogP5.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]cyclobutane-1-carboxamide
CID 139408558
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]cyclopropane-1-carboxylic acid
CID 138577002
N-(4-fluorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 155221367
N-(4-chlorophenyl)-6-(6-fluoroquinolin-4-yl)-1-azaspiro[2.5]octane-1-carboxamide
CID 142613284
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]acetic acid;2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 158628947
4-[[2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetyl]amino]benzamide
CID 139295457
7-(6-fluoroquinolin-4-yl)-N-[4-(trifluoromethyl)phenyl]-1-azaspiro[3.5]nonane-1-carboxamide
CID 155221283
7-(6-fluoroquinolin-4-yl)-N-(4-methoxyphenyl)-1-azaspiro[3.5]nonane-1-carboxamide
CID 155629867
7-(6-fluoroquinolin-4-yl)-N-(4-methylphenyl)-2-azaspiro[3.5]nonane-2-carboxamide
CID 155419707
N-(4-chlorophenyl)-2-[1-fluoro-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 121328328
4-(4-cyclopropylcyclohexyl)-6-fluoroquinoline
CID 154996564

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide (CID 139408582) is 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)C1(N2CCC(c3ccnc4ccc(F)cc34)CC2)CCC1.
What is the InChIKey of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is OJQAGMINMSHOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O/c26-16-2-3-22-19(12-16)18(4-9-30-22)15-5-10-32(11-6-15)25(7-1-8-25)24(33)31-17-13-20(27)23(29)21(28)14-17/h2-4,9,12-15H,1,5-8,10-11H2,(H,31,33).
What are the key properties of 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide?
1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-N-(3,4,5-trifluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 139408582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).