1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid

C29H27F3N2O3 — CID 70696411

IUPAC1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C29H27F3N2O3/c30-29(31,32)24-17-21(11-12-23(24)20-7-2-1-3-8-20)27-33-25-16-19(10-13-26(25)37-27)6-4-14-34-15-5-9-22(18-34)28(35)36/h1-3,7-8,10-13,16-17,22H,4-6,9,14-15,18H2,(H,35,36)
InChIKeyUTSFXNDJQVCMNP-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.91
Rot. Bonds7

About 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid

1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid (PubChem CID 70696411) has the molecular formula C29H27F3N2O3 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
PubChem CID70696411
Molecular FormulaC29H27F3N2O3
Molecular Weight508.54 g/mol
Exact Mass508.20
IUPAC Name1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1
InChIInChI=1S/C29H27F3N2O3/c30-29(31,32)24-17-21(11-12-23(24)20-7-2-1-3-8-20)27-33-25-16-19(10-13-26(25)37-27)6-4-14-34-15-5-9-22(18-34)28(35)36/h1-3,7-8,10-13,16-17,22H,4-6,9,14-15,18H2,(H,35,36)
InChIKeyUTSFXNDJQVCMNP-UHFFFAOYSA-N
XLogP6.91
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid (CID 70696411) is 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCCc2ccc3oc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)nc3c2)C1.
What is the InChIKey of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid?
The InChIKey is UTSFXNDJQVCMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O3/c30-29(31,32)24-17-21(11-12-23(24)20-7-2-1-3-8-20)27-33-25-16-19(10-13-26(25)37-27)6-4-14-34-15-5-9-22(18-34)28(35)36/h1-3,7-8,10-13,16-17,22H,4-6,9,14-15,18H2,(H,35,36).
What are the key properties of 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid?
1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70696411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).