1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid

C25H22F4N4O5 — CID 166594956

IUPAC1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O5/c26-19-11-17-20(33(15-3-4-15)13-18(22(17)34)24(36)37)12-21(19)31-7-9-32(10-8-31)30-23(35)14-1-5-16(6-2-14)38-25(27,28)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,30,35)(H,36,37)
InChIKeyLMJJRSBDMDPQQA-UHFFFAOYSA-N
MW534.47 g/mol
LogP3.54
Rot. Bonds6

About 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid

1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid (PubChem CID 166594956) has the molecular formula C25H22F4N4O5 and a molecular weight of 534.47 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid
PubChem CID166594956
Molecular FormulaC25H22F4N4O5
Molecular Weight534.47 g/mol
Exact Mass534.15
IUPAC Name1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid
SMILESO=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H22F4N4O5/c26-19-11-17-20(33(15-3-4-15)13-18(22(17)34)24(36)37)12-21(19)31-7-9-32(10-8-31)30-23(35)14-1-5-16(6-2-14)38-25(27,28)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,30,35)(H,36,37)
InChIKeyLMJJRSBDMDPQQA-UHFFFAOYSA-N
XLogP3.54
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.47
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[4-[(4-chlorobenzoyl)amino]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 166594936
1-cyclopropyl-6-fluoro-7-(4-iodopiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 129154415
1-cyclopropyl-7-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 45482297
7-chloro-1-cyclopropyl-6-fluoro-N-[4-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]piperazin-1-yl]-4-oxoquinoline-3-carboxamide
CID 155401502
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-(trifluoromethylsulfanyl)acetyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 13340184
1-cyclopropyl-6-fluoro-7-[4-[(2R)-2-(4-fluorophenoxy)propanoyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 41197704
1-cyclopropyl-7-[4-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 21274484
7-[4-[(4-acetylphenyl)carbamoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 165368111
1-cyclopropyl-7-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 51033471
7-[4-[(E)-4-[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxoquinolin-7-yl)piperazin-1-yl]but-2-enyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10078540
copper;1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 118913911
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrate;dihydrochloride
CID 66976850

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid (CID 166594956) is 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid is O=C(NN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid?
The InChIKey is LMJJRSBDMDPQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N4O5/c26-19-11-17-20(33(15-3-4-15)13-18(22(17)34)24(36)37)12-21(19)31-7-9-32(10-8-31)30-23(35)14-1-5-16(6-2-14)38-25(27,28)29/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,30,35)(H,36,37).
What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid?
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid has a molecular weight of 534.47 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-4-oxo-7-[4-[[4-(trifluoromethoxy)benzoyl]amino]piperazin-1-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 166594956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).