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

C26H31F3N2O4 — CID 58428714

IUPAC2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)C1
InChIInChI=1S/C26H31F3N2O4/c1-16-3-2-12-31(15-16)25-30-24(26(27,28)29)23(35-25)21(32)13-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-22(33)34/h4-5,8-9,16,18,20H,2-3,6-7,10-15H2,1H3,(H,33,34)
InChIKeyVODSTMTZZOIKGL-UHFFFAOYSA-N
MW492.54 g/mol
LogP6.10
Rot. Bonds7

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

2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid (PubChem CID 58428714) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid
PubChem CID58428714
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Name2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid
SMILESCC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)C1
InChIInChI=1S/C26H31F3N2O4/c1-16-3-2-12-31(15-16)25-30-24(26(27,28)29)23(35-25)21(32)13-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-22(33)34/h4-5,8-9,16,18,20H,2-3,6-7,10-15H2,1H3,(H,33,34)
InChIKeyVODSTMTZZOIKGL-UHFFFAOYSA-N
XLogP6.10
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid (CID 58428714) is 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(C4CCC(CC(=O)O)CC4)cc3)o2)C1.
What is the InChIKey of 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is VODSTMTZZOIKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-16-3-2-12-31(15-16)25-30-24(26(27,28)29)23(35-25)21(32)13-17-4-8-19(9-5-17)20-10-6-18(7-11-20)14-22(33)34/h4-5,8-9,16,18,20H,2-3,6-7,10-15H2,1H3,(H,33,34).
What are the key properties of 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 492.54 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58428714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).