cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid

C23H22ClF3N4O4 — CID 53245845

IUPACcis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C23H22ClF3N4O4/c1-11(2)34-21-18(24)8-13(10-28-21)19-30-20(35-31-19)16-6-5-15(9-17(16)23(25,26)27)29-14-4-3-12(7-14)22(32)33/h5-6,8-12,14,29H,3-4,7H2,1-2H3,(H,32,33)/t12-,14+/m1/s1
InChIKeyNVLHSZDGZDJQFN-OCCSQVGLSA-N
MW510.90 g/mol
LogP5.92
Rot. Bonds7

About cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (PubChem CID 53245845) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
PubChem CID53245845
Molecular FormulaC23H22ClF3N4O4
Molecular Weight510.90 g/mol
Exact Mass510.13
IUPAC Namecis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid
SMILESCC(C)Oc1ncc(-c2noc(-c3ccc(N[C@H]4CC[C@@H](C(=O)O)C4)cc3C(F)(F)F)n2)cc1Cl
InChIInChI=1S/C23H22ClF3N4O4/c1-11(2)34-21-18(24)8-13(10-28-21)19-30-20(35-31-19)16-6-5-15(9-17(16)23(25,26)27)29-14-4-3-12(7-14)22(32)33/h5-6,8-12,14,29H,3-4,7H2,1-2H3,(H,32,33)/t12-,14+/m1/s1
InChIKeyNVLHSZDGZDJQFN-OCCSQVGLSA-N
XLogP5.92
TPSA110.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid (CID 53245845) is cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-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-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is CC(C)Oc1ncc(-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-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
The InChIKey is NVLHSZDGZDJQFN-OCCSQVGLSA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-11(2)34-21-18(24)8-13(10-28-21)19-30-20(35-31-19)16-6-5-15(9-17(16)23(25,26)27)29-14-4-3-12(7-14)22(32)33/h5-6,8-12,14,29H,3-4,7H2,1-2H3,(H,32,33)/t12-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[4-[3-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid has a molecular weight of 510.90 g/mol, XLogP of 5.92, 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-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-(trifluoromethyl)anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 53245845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).