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

C31H28F3N3O3 — CID 44816474

IUPAC1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28F3N3O3/c1-20-18-23(21-8-10-25(11-9-21)31(32,33)34)6-7-24(20)19-40-28-5-3-2-4-26(28)27-12-15-35-30(36-27)37-16-13-22(14-17-37)29(38)39/h2-12,15,18,22H,13-14,16-17,19H2,1H3,(H,38,39)
InChIKeyVRHUQMKRGRWPHK-UHFFFAOYSA-N
MW547.58 g/mol
LogP7.02
Rot. Bonds7

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

1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816474) has the molecular formula C31H28F3N3O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816474
Molecular FormulaC31H28F3N3O3
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Name1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C31H28F3N3O3/c1-20-18-23(21-8-10-25(11-9-21)31(32,33)34)6-7-24(20)19-40-28-5-3-2-4-26(28)27-12-15-35-30(36-27)37-16-13-22(14-17-37)29(38)39/h2-12,15,18,22H,13-14,16-17,19H2,1H3,(H,38,39)
InChIKeyVRHUQMKRGRWPHK-UHFFFAOYSA-N
XLogP7.02
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816474) is 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccccc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is VRHUQMKRGRWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3/c1-20-18-23(21-8-10-25(11-9-21)31(32,33)34)6-7-24(20)19-40-28-5-3-2-4-26(28)27-12-15-35-30(36-27)37-16-13-22(14-17-37)29(38)39/h2-12,15,18,22H,13-14,16-17,19H2,1H3,(H,38,39).
What are the key properties of 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).