2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid

C30H28F3N3O5 — CID 162671724

IUPAC2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C30H28F3N3O5/c31-30(32,33)25-27(35-40-28(25)18-6-2-1-3-7-18)26-22-11-8-19-14-20(9-10-21(19)29(22)41-34-26)23(37)16-36-12-4-5-17(15-36)13-24(38)39/h1-3,6-7,9-10,14,17,23,37H,4-5,8,11-13,15-16H2,(H,38,39)/t17-,23?/m1/s1
InChIKeyWPYIPANVGQXPAV-LIXIDFRTSA-N
MW567.56 g/mol
LogP6.00
Rot. Bonds7

About 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 162671724) has the molecular formula C30H28F3N3O5 and a molecular weight of 567.56 g/mol. Its IUPAC name is 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid
PubChem CID162671724
Molecular FormulaC30H28F3N3O5
Molecular Weight567.56 g/mol
Exact Mass567.20
IUPAC Name2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIInChI=1S/C30H28F3N3O5/c31-30(32,33)25-27(35-40-28(25)18-6-2-1-3-7-18)26-22-11-8-19-14-20(9-10-21(19)29(22)41-34-26)23(37)16-36-12-4-5-17(15-36)13-24(38)39/h1-3,6-7,9-10,14,17,23,37H,4-5,8,11-13,15-16H2,(H,38,39)/t17-,23?/m1/s1
InChIKeyWPYIPANVGQXPAV-LIXIDFRTSA-N
XLogP6.00
TPSA112.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid (CID 162671724) is 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1.
What is the InChIKey of 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid?
The InChIKey is WPYIPANVGQXPAV-LIXIDFRTSA-N. The full InChI is InChI=1S/C30H28F3N3O5/c31-30(32,33)25-27(35-40-28(25)18-6-2-1-3-7-18)26-22-11-8-19-14-20(9-10-21(19)29(22)41-34-26)23(37)16-36-12-4-5-17(15-36)13-24(38)39/h1-3,6-7,9-10,14,17,23,37H,4-5,8,11-13,15-16H2,(H,38,39)/t17-,23?/m1/s1.
What are the key properties of 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid?
2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 567.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-hydroxy-2-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][1,2]benzoxazol-7-yl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162671724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).