5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid

C29H29F3N2O5 — CID 58428758

IUPAC5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)CCCC(=O)O)cc4)cc3)o2)C1
InChIInChI=1S/C29H29F3N2O5/c1-18-4-3-15-34(17-18)28-33-27(29(30,31)32)26(39-28)24(36)16-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23(35)5-2-6-25(37)38/h7-14,18H,2-6,15-17H2,1H3,(H,37,38)
InChIKeyFVVWSRWMPKESAS-UHFFFAOYSA-N
MW542.55 g/mol
LogP6.46
Rot. Bonds10

About 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid

5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid (PubChem CID 58428758) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid
PubChem CID58428758
Molecular FormulaC29H29F3N2O5
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Name5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)CCCC(=O)O)cc4)cc3)o2)C1
InChIInChI=1S/C29H29F3N2O5/c1-18-4-3-15-34(17-18)28-33-27(29(30,31)32)26(39-28)24(36)16-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23(35)5-2-6-25(37)38/h7-14,18H,2-6,15-17H2,1H3,(H,37,38)
InChIKeyFVVWSRWMPKESAS-UHFFFAOYSA-N
XLogP6.46
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid (CID 58428758) is 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)CCCC(=O)O)cc4)cc3)o2)C1.
What is the InChIKey of 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid?
The InChIKey is FVVWSRWMPKESAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5/c1-18-4-3-15-34(17-18)28-33-27(29(30,31)32)26(39-28)24(36)16-19-7-9-20(10-8-19)21-11-13-22(14-12-21)23(35)5-2-6-25(37)38/h7-14,18H,2-6,15-17H2,1H3,(H,37,38).
What are the key properties of 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid?
5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid has a molecular weight of 542.55 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 58428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).