1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C32H30F3N3O4 — CID 44816643

IUPAC1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C32H30F3N3O4/c1-20-3-10-29(27(17-20)28-11-14-36-31(37-28)38-15-12-23(13-16-38)30(39)40)41-19-25-5-4-24(18-21(25)2)22-6-8-26(9-7-22)42-32(33,34)35/h3-11,14,17-18,23H,12-13,15-16,19H2,1-2H3,(H,39,40)
InChIKeyCJTMJJBMSKDBER-UHFFFAOYSA-N
MW577.60 g/mol
LogP7.21
Rot. Bonds8

About 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816643) has the molecular formula C32H30F3N3O4 and a molecular weight of 577.60 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816643
Molecular FormulaC32H30F3N3O4
Molecular Weight577.60 g/mol
Exact Mass577.22
IUPAC Name1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C32H30F3N3O4/c1-20-3-10-29(27(17-20)28-11-14-36-31(37-28)38-15-12-23(13-16-38)30(39)40)41-19-25-5-4-24(18-21(25)2)22-6-8-26(9-7-22)42-32(33,34)35/h3-11,14,17-18,23H,12-13,15-16,19H2,1-2H3,(H,39,40)
InChIKeyCJTMJJBMSKDBER-UHFFFAOYSA-N
XLogP7.21
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.60
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816643) is 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is CJTMJJBMSKDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N3O4/c1-20-3-10-29(27(17-20)28-11-14-36-31(37-28)38-15-12-23(13-16-38)30(39)40)41-19-25-5-4-24(18-21(25)2)22-6-8-26(9-7-22)42-32(33,34)35/h3-11,14,17-18,23H,12-13,15-16,19H2,1-2H3,(H,39,40).
What are the key properties of 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 577.60 g/mol, XLogP of 7.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[2-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).