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

C29H29Cl2FN2O3 — CID 21346747

IUPAC2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H29Cl2FN2O3/c1-37-22-8-10-27-24(17-22)23(11-13-33-27)26(32)9-7-19-12-15-34(18-21(19)16-28(35)36)14-3-5-20-4-2-6-25(30)29(20)31/h2,4,6,8,10-11,13,17,19,21,26H,7,9,12,14-16,18H2,1H3,(H,35,36)/t19-,21+,26-/m1/s1
InChIKeyYMZGVVPVCRLVLT-BNIKKZEQSA-N
MW543.47 g/mol
LogP6.81
Rot. Bonds8

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

2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21346747) has the molecular formula C29H29Cl2FN2O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
PubChem CID21346747
Molecular FormulaC29H29Cl2FN2O3
Molecular Weight543.47 g/mol
Exact Mass542.15
IUPAC Name2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C29H29Cl2FN2O3/c1-37-22-8-10-27-24(17-22)23(11-13-33-27)26(32)9-7-19-12-15-34(18-21(19)16-28(35)36)14-3-5-20-4-2-6-25(30)29(20)31/h2,4,6,8,10-11,13,17,19,21,26H,7,9,12,14-16,18H2,1H3,(H,35,36)/t19-,21+,26-/m1/s1
InChIKeyYMZGVVPVCRLVLT-BNIKKZEQSA-N
XLogP6.81
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 56.81
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 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21346747) is 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4cccc(Cl)c4Cl)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
The InChIKey is YMZGVVPVCRLVLT-BNIKKZEQSA-N. The full InChI is InChI=1S/C29H29Cl2FN2O3/c1-37-22-8-10-27-24(17-22)23(11-13-33-27)26(32)9-7-19-12-15-34(18-21(19)16-28(35)36)14-3-5-20-4-2-6-25(30)29(20)31/h2,4,6,8,10-11,13,17,19,21,26H,7,9,12,14-16,18H2,1H3,(H,35,36)/t19-,21+,26-/m1/s1.
What are the key properties of 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 543.47 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-1-[3-(2,3-dichlorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).