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

C24H23ClF3N3O4 — CID 67368457

IUPACcis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-4-13(10-19(20)25)21-30-22(35-31-21)17-7-6-16(11-18(17)24(26,27)28)29-15-5-3-14(9-15)23(32)33/h4,6-8,10-12,14-15,29H,3,5,9H2,1-2H3,(H,32,33)/t14-,15+/m1/s1
InChIKeyKAOVVQHIDZCCOX-CABCVRRESA-N
MW509.91 g/mol
LogP6.53
Rot. Bonds7

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

cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (PubChem CID 67368457) has the molecular formula C24H23ClF3N3O4 and a molecular weight of 509.91 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
PubChem CID67368457
Molecular FormulaC24H23ClF3N3O4
Molecular Weight509.91 g/mol
Exact Mass509.13
IUPAC Namecis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-4-13(10-19(20)25)21-30-22(35-31-21)17-7-6-16(11-18(17)24(26,27)28)29-15-5-3-14(9-15)23(32)33/h4,6-8,10-12,14-15,29H,3,5,9H2,1-2H3,(H,32,33)/t14-,15+/m1/s1
InChIKeyKAOVVQHIDZCCOX-CABCVRRESA-N
XLogP6.53
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.91
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (CID 67368457) is cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is CC(C)Oc1ccc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)n2)cc1Cl.
What is the InChIKey of cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The InChIKey is KAOVVQHIDZCCOX-CABCVRRESA-N. The full InChI is InChI=1S/C24H23ClF3N3O4/c1-12(2)34-20-8-4-13(10-19(20)25)21-30-22(35-31-21)17-7-6-16(11-18(17)24(26,27)28)29-15-5-3-14(9-15)23(32)33/h4,6-8,10-12,14-15,29H,3,5,9H2,1-2H3,(H,32,33)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid has a molecular weight of 509.91 g/mol, XLogP of 6.53, 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-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67368457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).