4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide

C24H21Cl2F3N4O3 — CID 167441133

IUPAC4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
SMILESO=C(NCCC(F)(F)F)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)
InChIKeyQFILEVBXLNLABP-UHFFFAOYSA-N
MW541.36 g/mol
LogP4.23
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide

4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide (PubChem CID 167441133) has the molecular formula C24H21Cl2F3N4O3 and a molecular weight of 541.36 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
PubChem CID167441133
Molecular FormulaC24H21Cl2F3N4O3
Molecular Weight541.36 g/mol
Exact Mass540.09
IUPAC Name4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide
SMILESO=C(NCCC(F)(F)F)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34)
InChIKeyQFILEVBXLNLABP-UHFFFAOYSA-N
XLogP4.23
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide (CID 167441133) is 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide is O=C(NCCC(F)(F)F)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide?
The InChIKey is QFILEVBXLNLABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F3N4O3/c25-17-6-5-14(11-18(17)26)32-9-10-33(20(13-32)22(35)30-8-7-24(27,28)29)23(36)16-12-21(34)31-19-4-2-1-3-15(16)19/h1-6,11-12,20H,7-10,13H2,(H,30,35)(H,31,34).
What are the key properties of 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide?
4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide has a molecular weight of 541.36 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-(2-oxo-1H-quinoline-4-carbonyl)-N-(3,3,3-trifluoropropyl)piperazine-2-carboxamide is sourced from PubChem (CID 167441133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).