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

C27H33FN4O3 — CID 70177582

IUPAC(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4ncccn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN4O3/c1-35-20-7-9-25-22(17-20)21(10-14-29-25)24(28)8-6-19-11-16-32(18-23(19)27(33)34)15-3-2-5-26-30-12-4-13-31-26/h4,7,9-10,12-14,17,19,23-24H,2-3,5-6,8,11,15-16,18H2,1H3,(H,33,34)/t19-,23+,24+/m1/s1
InChIKeyJMMBKEPBCFCXIO-YGOYIFOWSA-N
MW480.58 g/mol
LogP4.87
Rot. Bonds11

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid (PubChem CID 70177582) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
PubChem CID70177582
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Name(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4ncccn4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H33FN4O3/c1-35-20-7-9-25-22(17-20)21(10-14-29-25)24(28)8-6-19-11-16-32(18-23(19)27(33)34)15-3-2-5-26-30-12-4-13-31-26/h4,7,9-10,12-14,17,19,23-24H,2-3,5-6,8,11,15-16,18H2,1H3,(H,33,34)/t19-,23+,24+/m1/s1
InChIKeyJMMBKEPBCFCXIO-YGOYIFOWSA-N
XLogP4.87
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[5-(2-methylphenyl)pentyl]piperidine-3-carboxylic acid
CID 70173466
(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-[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-[3-(2-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 70177681
(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-[(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-(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-thiophen-2-ylbutyl)piperidine-3-carboxylic acid
CID 70176753
(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-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid (CID 70177582) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4ncccn4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid?
The InChIKey is JMMBKEPBCFCXIO-YGOYIFOWSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-35-20-7-9-25-22(17-20)21(10-14-29-25)24(28)8-6-19-11-16-32(18-23(19)27(33)34)15-3-2-5-26-30-12-4-13-31-26/h4,7,9-10,12-14,17,19,23-24H,2-3,5-6,8,11,15-16,18H2,1H3,(H,33,34)/t19-,23+,24+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70177582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).