5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

C24H17ClF3N5O4 — CID 11656677

IUPAC5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)o1
InChIInChI=1S/C24H17ClF3N5O4/c25-18-6-5-14(11-17(18)24(26,27)28)31-20(34)7-4-13-2-1-3-15(10-13)36-16-8-9-30-19(12-16)22-32-33-23(37-22)21(29)35/h1-3,5-6,8-12H,4,7H2,(H2,29,35)(H,31,34)
InChIKeyPNDQBDSPYBQCCA-UHFFFAOYSA-N
MW531.88 g/mol
LogP5.27
Rot. Bonds8

About 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide

5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 11656677) has the molecular formula C24H17ClF3N5O4 and a molecular weight of 531.88 g/mol. Its IUPAC name is 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID11656677
Molecular FormulaC24H17ClF3N5O4
Molecular Weight531.88 g/mol
Exact Mass531.09
IUPAC Name5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide
SMILESNC(=O)c1nnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)o1
InChIInChI=1S/C24H17ClF3N5O4/c25-18-6-5-14(11-17(18)24(26,27)28)31-20(34)7-4-13-2-1-3-15(10-13)36-16-8-9-30-19(12-16)22-32-33-23(37-22)21(29)35/h1-3,5-6,8-12H,4,7H2,(H2,29,35)(H,31,34)
InChIKeyPNDQBDSPYBQCCA-UHFFFAOYSA-N
XLogP5.27
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide (CID 11656677) is 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is NC(=O)c1nnc(-c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)o1.
What is the InChIKey of 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is PNDQBDSPYBQCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O4/c25-18-6-5-14(11-17(18)24(26,27)28)31-20(34)7-4-13-2-1-3-15(10-13)36-16-8-9-30-19(12-16)22-32-33-23(37-22)21(29)35/h1-3,5-6,8-12H,4,7H2,(H2,29,35)(H,31,34).
What are the key properties of 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide?
5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 531.88 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[3-[4-chloro-3-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-2-pyridinyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 11656677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).