1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C31H28F3N3O4 — CID 44816475

IUPAC1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28F3N3O4/c1-40-28-18-22(20-8-10-24(11-9-20)31(32,33)34)6-7-23(28)19-41-27-5-3-2-4-25(27)26-12-15-35-30(36-26)37-16-13-21(14-17-37)29(38)39/h2-12,15,18,21H,13-14,16-17,19H2,1H3,(H,38,39)
InChIKeyRUAAHLMCVAGZOA-UHFFFAOYSA-N
MW563.58 g/mol
LogP6.72
Rot. Bonds8

About 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816475) has the molecular formula C31H28F3N3O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816475
Molecular FormulaC31H28F3N3O4
Molecular Weight563.58 g/mol
Exact Mass563.20
IUPAC Name1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28F3N3O4/c1-40-28-18-22(20-8-10-24(11-9-20)31(32,33)34)6-7-23(28)19-41-27-5-3-2-4-25(27)26-12-15-35-30(36-26)37-16-13-21(14-17-37)29(38)39/h2-12,15,18,21H,13-14,16-17,19H2,1H3,(H,38,39)
InChIKeyRUAAHLMCVAGZOA-UHFFFAOYSA-N
XLogP6.72
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816475) is 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is RUAAHLMCVAGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O4/c1-40-28-18-22(20-8-10-24(11-9-20)31(32,33)34)6-7-23(28)19-41-27-5-3-2-4-25(27)26-12-15-35-30(36-26)37-16-13-21(14-17-37)29(38)39/h2-12,15,18,21H,13-14,16-17,19H2,1H3,(H,38,39).
What are the key properties of 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 563.58 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-methoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).