3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C29H31F2NO4 — CID 10368531

IUPAC3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H31F2NO4/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)32-29(35)26-16-24(7-5-20(26)6-8-28(33)34)36-25-14-22(30)13-23(31)15-25/h5,7,10-17,27H,6,8-9H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1
InChIKeyBSISWJVFEHGQBT-HHHXNRCGSA-N
MW495.57 g/mol
LogP6.91
Rot. Bonds10

About 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 10368531) has the molecular formula C29H31F2NO4 and a molecular weight of 495.57 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID10368531
Molecular FormulaC29H31F2NO4
Molecular Weight495.57 g/mol
Exact Mass495.22
IUPAC Name3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C29H31F2NO4/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)32-29(35)26-16-24(7-5-20(26)6-8-28(33)34)36-25-14-22(30)13-23(31)15-25/h5,7,10-17,27H,6,8-9H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1
InChIKeyBSISWJVFEHGQBT-HHHXNRCGSA-N
XLogP6.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 10368531) is 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Oc3cc(F)cc(F)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is BSISWJVFEHGQBT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31F2NO4/c1-17(2)9-27(21-11-18(3)10-19(4)12-21)32-29(35)26-16-24(7-5-20(26)6-8-28(33)34)36-25-14-22(30)13-23(31)15-25/h5,7,10-17,27H,6,8-9H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1.
What are the key properties of 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 495.57 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenoxy)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 10368531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).