(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid

C28H30FNO2 — CID 70193472

IUPAC(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid
SMILESCc1ccc(-c2cc([C@@H](C)C(=O)O)ccc2C(c2ccc(F)cc2)N2CCCCC2)cc1
InChIInChI=1S/C28H30FNO2/c1-19-6-8-21(9-7-19)26-18-23(20(2)28(31)32)12-15-25(26)27(30-16-4-3-5-17-30)22-10-13-24(29)14-11-22/h6-15,18,20,27H,3-5,16-17H2,1-2H3,(H,31,32)/t20-,27?/m1/s1
InChIKeyIQCFUGFMNMPNEU-ACVCQEAVSA-N
MW431.55 g/mol
LogP6.56
Rot. Bonds6

About (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid

(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid (PubChem CID 70193472) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid
PubChem CID70193472
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Name(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid
SMILESCc1ccc(-c2cc([C@@H](C)C(=O)O)ccc2C(c2ccc(F)cc2)N2CCCCC2)cc1
InChIInChI=1S/C28H30FNO2/c1-19-6-8-21(9-7-19)26-18-23(20(2)28(31)32)12-15-25(26)27(30-16-4-3-5-17-30)22-10-13-24(29)14-11-22/h6-15,18,20,27H,3-5,16-17H2,1-2H3,(H,31,32)/t20-,27?/m1/s1
InChIKeyIQCFUGFMNMPNEU-ACVCQEAVSA-N
XLogP6.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid (CID 70193472) is (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid is Cc1ccc(-c2cc([C@@H](C)C(=O)O)ccc2C(c2ccc(F)cc2)N2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid?
The InChIKey is IQCFUGFMNMPNEU-ACVCQEAVSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-19-6-8-21(9-7-19)26-18-23(20(2)28(31)32)12-15-25(26)27(30-16-4-3-5-17-30)22-10-13-24(29)14-11-22/h6-15,18,20,27H,3-5,16-17H2,1-2H3,(H,31,32)/t20-,27?/m1/s1.
What are the key properties of (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid?
(2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid has a molecular weight of 431.55 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-fluorophenyl)-piperidin-1-ylmethyl]-3-(4-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 70193472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).