trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid

C23H21F3N2O4 — CID 24825340

IUPACtrans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H21F3N2O4/c1-11(2)31-19-7-5-14(9-18(19)23(24,25)26)21-27-20(28-32-21)15-6-4-13(8-12(15)3)16-10-17(16)22(29)30/h4-9,11,16-17H,10H2,1-3H3,(H,29,30)/t16-,17+/m1/s1
InChIKeyVNRPRIAXZVNSEY-SJORKVTESA-N
MW446.43 g/mol
LogP5.71
Rot. Bonds6

About trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 24825340) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID24825340
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Nametrans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc([C@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H21F3N2O4/c1-11(2)31-19-7-5-14(9-18(19)23(24,25)26)21-27-20(28-32-21)15-6-4-13(8-12(15)3)16-10-17(16)22(29)30/h4-9,11,16-17H,10H2,1-3H3,(H,29,30)/t16-,17+/m1/s1
InChIKeyVNRPRIAXZVNSEY-SJORKVTESA-N
XLogP5.71
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid (CID 24825340) is trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc([C@H]2C[C@@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.
What is the InChIKey of trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VNRPRIAXZVNSEY-SJORKVTESA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-11(2)31-19-7-5-14(9-18(19)23(24,25)26)21-27-20(28-32-21)15-6-4-13(8-12(15)3)16-10-17(16)22(29)30/h4-9,11,16-17H,10H2,1-3H3,(H,29,30)/t16-,17+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-methyl-4-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 24825340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).