4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid

C26H29F3N2O5 — CID 68732322

IUPAC4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)NCCCCc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O5/c1-3-25(4-2)22(34)31(23(25)36-20-14-10-18(11-15-20)21(32)33)24(35)30-16-6-5-7-17-8-12-19(13-9-17)26(27,28)29/h8-15,23H,3-7,16H2,1-2H3,(H,30,35)(H,32,33)/t23-/m0/s1
InChIKeyRKYFJUAJJGCYPS-QHCPKHFHSA-N
MW506.52 g/mol
LogP5.49
Rot. Bonds10

About 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid

4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid (PubChem CID 68732322) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
PubChem CID68732322
Molecular FormulaC26H29F3N2O5
Molecular Weight506.52 g/mol
Exact Mass506.20
IUPAC Name4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid
SMILESCCC1(CC)C(=O)N(C(=O)NCCCCc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H29F3N2O5/c1-3-25(4-2)22(34)31(23(25)36-20-14-10-18(11-15-20)21(32)33)24(35)30-16-6-5-7-17-8-12-19(13-9-17)26(27,28)29/h8-15,23H,3-7,16H2,1-2H3,(H,30,35)(H,32,33)/t23-/m0/s1
InChIKeyRKYFJUAJJGCYPS-QHCPKHFHSA-N
XLogP5.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid?
The IUPAC name of 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid (CID 68732322) is 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid is CCC1(CC)C(=O)N(C(=O)NCCCCc2ccc(C(F)(F)F)cc2)[C@H]1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid?
The InChIKey is RKYFJUAJJGCYPS-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-3-25(4-2)22(34)31(23(25)36-20-14-10-18(11-15-20)21(32)33)24(35)30-16-6-5-7-17-8-12-19(13-9-17)26(27,28)29/h8-15,23H,3-7,16H2,1-2H3,(H,30,35)(H,32,33)/t23-/m0/s1.
What are the key properties of 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid?
4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid has a molecular weight of 506.52 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3,3-diethyl-4-oxo-1-[4-[4-(trifluoromethyl)phenyl]butylcarbamoyl]azetidin-2-yl]oxybenzoic acid is sourced from PubChem (CID 68732322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).