(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid

C21H23F3N2O5 — CID 162723648

IUPAC(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid
SMILESC=C(Cc1nc(Cc2ccc(CCCC)cc2)no1)C(=O)O[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O5/c1-3-4-5-14-6-8-15(9-7-14)11-17-25-18(31-26-17)10-13(2)20(29)30-16(12-19(27)28)21(22,23)24/h6-9,16H,2-5,10-12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGZTDWNKUKIHDEQ-INIZCTEOSA-N
MW440.42 g/mol
LogP4.05
Rot. Bonds11

About (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid

(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid (PubChem CID 162723648) has the molecular formula C21H23F3N2O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid
PubChem CID162723648
Molecular FormulaC21H23F3N2O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid
SMILESC=C(Cc1nc(Cc2ccc(CCCC)cc2)no1)C(=O)O[C@@H](CC(=O)O)C(F)(F)F
InChIInChI=1S/C21H23F3N2O5/c1-3-4-5-14-6-8-15(9-7-14)11-17-25-18(31-26-17)10-13(2)20(29)30-16(12-19(27)28)21(22,23)24/h6-9,16H,2-5,10-12H2,1H3,(H,27,28)/t16-/m0/s1
InChIKeyGZTDWNKUKIHDEQ-INIZCTEOSA-N
XLogP4.05
TPSA102.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid with MolForge

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Related Compounds

tert-butyl 2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156537752
2-[(3-nonyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoic acid
CID 156545682
tert-butyl 2-[(3-oct-3-ynyl-1,2,4-oxadiazol-5-yl)methyl]prop-2-enoate
CID 156800055
2-[[3-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156545834
tert-butyl 2-[[3-[difluoro-(4-propylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoate
CID 156799940
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
1-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 55202967
1,1-difluoro-3-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63345472
2-(3-pentyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 70237676
1-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 63345344
1-(3-butyl-1,2,4-oxadiazol-5-yl)-3-methylbutan-2-one
CID 79412961
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid?
The IUPAC name of (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid (CID 162723648) is (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid is C=C(Cc1nc(Cc2ccc(CCCC)cc2)no1)C(=O)O[C@@H](CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid?
The InChIKey is GZTDWNKUKIHDEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F3N2O5/c1-3-4-5-14-6-8-15(9-7-14)11-17-25-18(31-26-17)10-13(2)20(29)30-16(12-19(27)28)21(22,23)24/h6-9,16H,2-5,10-12H2,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid?
(3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid has a molecular weight of 440.42 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[[3-[(4-butylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 162723648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).