4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H29FN2O2 — CID 2900107

IUPAC4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H29FN2O2/c1-5-17-9-11-18(12-10-17)24-23(26(32)30-20-8-6-7-19(28)13-20)16(2)29-21-14-27(3,4)15-22(31)25(21)24/h6-13,24,29H,5,14-15H2,1-4H3,(H,30,32)
InChIKeyUOLSNFLKQATORM-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.63
Rot. Bonds4

About 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2900107) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2900107
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C27H29FN2O2/c1-5-17-9-11-18(12-10-17)24-23(26(32)30-20-8-6-7-19(28)13-20)16(2)29-21-14-27(3,4)15-22(31)25(21)24/h6-13,24,29H,5,14-15H2,1-4H3,(H,30,32)
InChIKeyUOLSNFLKQATORM-UHFFFAOYSA-N
XLogP5.63
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2900107) is 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CCc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is UOLSNFLKQATORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c1-5-17-9-11-18(12-10-17)24-23(26(32)30-20-8-6-7-19(28)13-20)16(2)29-21-14-27(3,4)15-22(31)25(21)24/h6-13,24,29H,5,14-15H2,1-4H3,(H,30,32).
What are the key properties of 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2900107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).