(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid

C27H33FN2O3S — CID 70176753

IUPAC(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN2O3S/c1-33-20-8-10-26-23(17-20)22(11-13-29-26)25(28)9-7-19-12-15-30(18-24(19)27(31)32)14-3-2-5-21-6-4-16-34-21/h4,6,8,10-11,13,16-17,19,24-25H,2-3,5,7,9,12,14-15,18H2,1H3,(H,31,32)/t19-,24+,25?/m1/s1
InChIKeyNIURKACAFNNMRJ-DGACUGMISA-N
MW484.64 g/mol
LogP6.14
Rot. Bonds11

About (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid (PubChem CID 70176753) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid
PubChem CID70176753
Molecular FormulaC27H33FN2O3S
Molecular Weight484.64 g/mol
Exact Mass484.22
IUPAC Name(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN2O3S/c1-33-20-8-10-26-23(17-20)22(11-13-29-26)25(28)9-7-19-12-15-30(18-24(19)27(31)32)14-3-2-5-21-6-4-16-34-21/h4,6,8,10-11,13,16-17,19,24-25H,2-3,5,7,9,12,14-15,18H2,1H3,(H,31,32)/t19-,24+,25?/m1/s1
InChIKeyNIURKACAFNNMRJ-DGACUGMISA-N
XLogP6.14
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177582
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 70176701
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
CID 70173460
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyridazin-3-ylbutyl)piperidine-3-carboxylic acid
CID 70176221
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 70176026
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-5-ylbutyl)piperidine-3-carboxylic acid
CID 21347142
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)propyl]piperidine-3-carboxylic acid
CID 21346979
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
CID 70173466
4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-3-yl)propyl]piperidine-3-carboxylic acid
CID 22454206
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-4-ylbutyl)piperidine-3-carboxylic acid
CID 70175461

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid (CID 70176753) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCCc4cccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid?
The InChIKey is NIURKACAFNNMRJ-DGACUGMISA-N. The full InChI is InChI=1S/C27H33FN2O3S/c1-33-20-8-10-26-23(17-20)22(11-13-29-26)25(28)9-7-19-12-15-30(18-24(19)27(31)32)14-3-2-5-21-6-4-16-34-21/h4,6,8,10-11,13,16-17,19,24-25H,2-3,5,7,9,12,14-15,18H2,1H3,(H,31,32)/t19-,24+,25?/m1/s1.
What are the key properties of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid has a molecular weight of 484.64 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-thiophen-2-ylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70176753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).