(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H27Cl2FN2O3 — CID 21346748

IUPAC(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H27Cl2FN2O3/c1-36-20-8-10-26-22(16-20)21(11-13-32-26)25(31)9-7-18-12-15-33(17-23(18)28(34)35)14-3-5-19-4-2-6-24(29)27(19)30/h2,4,6,8,10-11,13,16,18,23,25H,7,9,12,14-15,17H2,1H3,(H,34,35)/t18-,23+,25-/m1/s1
InChIKeyAHKIXCBMSZDQLJ-FMNCTDSISA-N
MW529.44 g/mol
LogP6.42
Rot. Bonds7

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

(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21346748) has the molecular formula C28H27Cl2FN2O3 and a molecular weight of 529.44 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID21346748
Molecular FormulaC28H27Cl2FN2O3
Molecular Weight529.44 g/mol
Exact Mass528.14
IUPAC Name(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H27Cl2FN2O3/c1-36-20-8-10-26-22(16-20)21(11-13-32-26)25(31)9-7-18-12-15-33(17-23(18)28(34)35)14-3-5-19-4-2-6-24(29)27(19)30/h2,4,6,8,10-11,13,16,18,23,25H,7,9,12,14-15,17H2,1H3,(H,34,35)/t18-,23+,25-/m1/s1
InChIKeyAHKIXCBMSZDQLJ-FMNCTDSISA-N
XLogP6.42
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21346748) is (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is AHKIXCBMSZDQLJ-FMNCTDSISA-N. The full InChI is InChI=1S/C28H27Cl2FN2O3/c1-36-20-8-10-26-22(16-20)21(11-13-32-26)25(31)9-7-18-12-15-33(17-23(18)28(34)35)14-3-5-19-4-2-6-24(29)27(19)30/h2,4,6,8,10-11,13,16,18,23,25H,7,9,12,14-15,17H2,1H3,(H,34,35)/t18-,23+,25-/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 529.44 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).