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

C25H24F3N3O5 — CID 58404425

IUPACcis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC5CCOC5)c(C(F)(F)F)c4)no3)cc2)C1
InChIInChI=1S/C25H24F3N3O5/c26-25(27,28)20-12-15(4-8-21(20)35-19-9-10-34-13-19)22-30-23(36-31-22)14-1-5-17(6-2-14)29-18-7-3-16(11-18)24(32)33/h1-2,4-6,8,12,16,18-19,29H,3,7,9-11,13H2,(H,32,33)/t16-,18+,19?/m1/s1
InChIKeyIWIJGIKRXRQVBP-FAZYOCGDSA-N
MW503.48 g/mol
LogP5.26
Rot. Bonds7

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

cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 58404425) has the molecular formula C25H24F3N3O5 and a molecular weight of 503.48 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-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-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID58404425
Molecular FormulaC25H24F3N3O5
Molecular Weight503.48 g/mol
Exact Mass503.17
IUPAC Namecis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC5CCOC5)c(C(F)(F)F)c4)no3)cc2)C1
InChIInChI=1S/C25H24F3N3O5/c26-25(27,28)20-12-15(4-8-21(20)35-19-9-10-34-13-19)22-30-23(36-31-22)14-1-5-17(6-2-14)29-18-7-3-16(11-18)24(32)33/h1-2,4-6,8,12,16,18-19,29H,3,7,9-11,13H2,(H,32,33)/t16-,18+,19?/m1/s1
InChIKeyIWIJGIKRXRQVBP-FAZYOCGDSA-N
XLogP5.26
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-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-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 58404425) is cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](Nc2ccc(-c3nc(-c4ccc(OC5CCOC5)c(C(F)(F)F)c4)no3)cc2)C1.
What is the InChIKey of cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is IWIJGIKRXRQVBP-FAZYOCGDSA-N. The full InChI is InChI=1S/C25H24F3N3O5/c26-25(27,28)20-12-15(4-8-21(20)35-19-9-10-34-13-19)22-30-23(36-31-22)14-1-5-17(6-2-14)29-18-7-3-16(11-18)24(32)33/h1-2,4-6,8,12,16,18-19,29H,3,7,9-11,13H2,(H,32,33)/t16-,18+,19?/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-[3-[4-(oxolan-3-yloxy)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 58404425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).