cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C24H24F3N3O4 — CID 53246672

IUPACcis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O4/c1-13(2)33-20-10-6-15(12-19(20)24(25,26)27)21-29-22(34-30-21)14-3-7-17(8-4-14)28-18-9-5-16(11-18)23(31)32/h3-4,6-8,10,12-13,16,18,28H,5,9,11H2,1-2H3,(H,31,32)/t16-,18+/m1/s1
InChIKeyPSYVPXWWLKLHBA-AEFFLSMTSA-N
MW475.47 g/mol
LogP5.87
Rot. Bonds7

About cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 53246672) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID53246672
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC Namecis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)n2)cc1C(F)(F)F
InChIInChI=1S/C24H24F3N3O4/c1-13(2)33-20-10-6-15(12-19(20)24(25,26)27)21-29-22(34-30-21)14-3-7-17(8-4-14)28-18-9-5-16(11-18)23(31)32/h3-4,6-8,10,12-13,16,18,28H,5,9,11H2,1-2H3,(H,31,32)/t16-,18+/m1/s1
InChIKeyPSYVPXWWLKLHBA-AEFFLSMTSA-N
XLogP5.87
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 53246672) is cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3)n2)cc1C(F)(F)F.
What is the InChIKey of cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is PSYVPXWWLKLHBA-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H24F3N3O4/c1-13(2)33-20-10-6-15(12-19(20)24(25,26)27)21-29-22(34-30-21)14-3-7-17(8-4-14)28-18-9-5-16(11-18)23(31)32/h3-4,6-8,10,12-13,16,18,28H,5,9,11H2,1-2H3,(H,31,32)/t16-,18+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 475.47 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53246672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).