4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid

C23H21FN2O3 — CID 97204575

IUPAC4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c2ccc(F)cc2n1
InChIInChI=1S/C23H21FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyFHDKVXAQPOOFCF-QGZVFWFLSA-N
MW392.43 g/mol
LogP4.40
Rot. Bonds3

About 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid

4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97204575) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97204575
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c2ccc(F)cc2n1
InChIInChI=1S/C23H21FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,28,29)/t17-/m1/s1
InChIKeyFHDKVXAQPOOFCF-QGZVFWFLSA-N
XLogP4.40
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid (CID 97204575) is 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid is Cc1cc(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)c2ccc(F)cc2n1.
What is the InChIKey of 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is FHDKVXAQPOOFCF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 392.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97204575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).