2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid

C27H33FN2O4S — CID 21346964

IUPAC2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccco4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O4S/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24-/m1/s1
InChIKeyPTRRJDDPSMVQCF-JXALWOEJSA-N
MW500.64 g/mol
LogP6.22
Rot. Bonds12

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

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21346964) has the molecular formula C27H33FN2O4S and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid
PubChem CID21346964
Molecular FormulaC27H33FN2O4S
Molecular Weight500.64 g/mol
Exact Mass500.21
IUPAC Name2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccco4)C[C@@H]3CC(=O)O)c2c1
InChIInChI=1S/C27H33FN2O4S/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24-/m1/s1
InChIKeyPTRRJDDPSMVQCF-JXALWOEJSA-N
XLogP6.22
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid (CID 21346964) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCSc4ccco4)C[C@@H]3CC(=O)O)c2c1.
What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid?
The InChIKey is PTRRJDDPSMVQCF-JXALWOEJSA-N. The full InChI is InChI=1S/C27H33FN2O4S/c1-33-21-6-8-25-23(17-21)22(9-11-29-25)24(28)7-5-19-10-13-30(18-20(19)16-26(31)32)12-3-15-35-27-4-2-14-34-27/h2,4,6,8-9,11,14,17,19-20,24H,3,5,7,10,12-13,15-16,18H2,1H3,(H,31,32)/t19-,20+,24-/m1/s1.
What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid?
2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(furan-2-ylsulfanyl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21346964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).