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

C33H32F3N3O3 — CID 44816816

IUPAC1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3C)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H32F3N3O3/c1-20-4-9-30(28(16-20)29-10-13-37-32(38-29)39-14-11-23(12-15-39)31(40)41)42-19-25-6-5-24(17-21(25)2)27-8-7-26(18-22(27)3)33(34,35)36/h4-10,13,16-18,23H,11-12,14-15,19H2,1-3H3,(H,40,41)
InChIKeyDMJBLAOSSYIIPN-UHFFFAOYSA-N
MW575.63 g/mol
LogP7.63
Rot. Bonds7

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

1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816816) has the molecular formula C33H32F3N3O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816816
Molecular FormulaC33H32F3N3O3
Molecular Weight575.63 g/mol
Exact Mass575.24
IUPAC Name1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3C)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1
InChIInChI=1S/C33H32F3N3O3/c1-20-4-9-30(28(16-20)29-10-13-37-32(38-29)39-14-11-23(12-15-39)31(40)41)42-19-25-6-5-24(17-21(25)2)27-8-7-26(18-22(27)3)33(34,35)36/h4-10,13,16-18,23H,11-12,14-15,19H2,1-3H3,(H,40,41)
InChIKeyDMJBLAOSSYIIPN-UHFFFAOYSA-N
XLogP7.63
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816816) is 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)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-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3C)cc2C)c(-c2ccnc(N3CCC(C(=O)O)CC3)n2)c1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is DMJBLAOSSYIIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N3O3/c1-20-4-9-30(28(16-20)29-10-13-37-32(38-29)39-14-11-23(12-15-39)31(40)41)42-19-25-6-5-24(17-21(25)2)27-8-7-26(18-22(27)3)33(34,35)36/h4-10,13,16-18,23H,11-12,14-15,19H2,1-3H3,(H,40,41).
What are the key properties of 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 575.63 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-methyl-2-[[2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).