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

C34H34F3N3O4 — CID 44816818

IUPAC1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H34F3N3O4/c1-3-18-43-31-20-25(23-7-9-27(10-8-23)34(35,36)37)5-6-26(31)21-44-30-11-4-22(2)19-28(30)29-12-15-38-33(39-29)40-16-13-24(14-17-40)32(41)42/h4-12,15,19-20,24H,3,13-14,16-18,21H2,1-2H3,(H,41,42)
InChIKeyOMLRKBIDFCCZQT-UHFFFAOYSA-N
MW605.66 g/mol
LogP7.81
Rot. Bonds10

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

1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816818) has the molecular formula C34H34F3N3O4 and a molecular weight of 605.66 g/mol. Its IUPAC name is 1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816818
Molecular FormulaC34H34F3N3O4
Molecular Weight605.66 g/mol
Exact Mass605.25
IUPAC Name1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H34F3N3O4/c1-3-18-43-31-20-25(23-7-9-27(10-8-23)34(35,36)37)5-6-26(31)21-44-30-11-4-22(2)19-28(30)29-12-15-38-33(39-29)40-16-13-24(14-17-40)32(41)42/h4-12,15,19-20,24H,3,13-14,16-18,21H2,1-2H3,(H,41,42)
InChIKeyOMLRKBIDFCCZQT-UHFFFAOYSA-N
XLogP7.81
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 57.81
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-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816818) is 1-[4-[5-methyl-2-[[2-propoxy-4-[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-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCCOc1cc(-c2ccc(C(F)(F)F)cc2)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OMLRKBIDFCCZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N3O4/c1-3-18-43-31-20-25(23-7-9-27(10-8-23)34(35,36)37)5-6-26(31)21-44-30-11-4-22(2)19-28(30)29-12-15-38-33(39-29)40-16-13-24(14-17-40)32(41)42/h4-12,15,19-20,24H,3,13-14,16-18,21H2,1-2H3,(H,41,42).
What are the key properties of 1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-methyl-2-[[2-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 605.66 g/mol, XLogP of 7.81, 10 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-propoxy-4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).