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

C34H33ClF3N3O4 — CID 44817160

IUPAC1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H33ClF3N3O4/c1-3-16-44-31-18-23(26-8-7-25(35)19-28(26)34(36,37)38)5-6-24(31)20-45-30-9-4-21(2)17-27(30)29-10-13-39-33(40-29)41-14-11-22(12-15-41)32(42)43/h4-10,13,17-19,22H,3,11-12,14-16,20H2,1-2H3,(H,42,43)
InChIKeyBQXSFEBPVGEBTQ-UHFFFAOYSA-N
MW640.10 g/mol
LogP8.46
Rot. Bonds10

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

1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44817160) has the molecular formula C34H33ClF3N3O4 and a molecular weight of 640.10 g/mol. Its IUPAC name is 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44817160
Molecular FormulaC34H33ClF3N3O4
Molecular Weight640.10 g/mol
Exact Mass639.21
IUPAC Name1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCCCOc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C34H33ClF3N3O4/c1-3-16-44-31-18-23(26-8-7-25(35)19-28(26)34(36,37)38)5-6-24(31)20-45-30-9-4-21(2)17-27(30)29-10-13-39-33(40-29)41-14-11-22(12-15-41)32(42)43/h4-10,13,17-19,22H,3,11-12,14-16,20H2,1-2H3,(H,42,43)
InChIKeyBQXSFEBPVGEBTQ-UHFFFAOYSA-N
XLogP8.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44817160) is 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is CCCOc1cc(-c2ccc(Cl)cc2C(F)(F)F)ccc1COc1ccc(C)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is BQXSFEBPVGEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N3O4/c1-3-16-44-31-18-23(26-8-7-25(35)19-28(26)34(36,37)38)5-6-24(31)20-45-30-9-4-21(2)17-27(30)29-10-13-39-33(40-29)41-14-11-22(12-15-41)32(42)43/h4-10,13,17-19,22H,3,11-12,14-16,20H2,1-2H3,(H,42,43).
What are the key properties of 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 640.10 g/mol, XLogP of 8.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[4-[4-chloro-2-(trifluoromethyl)phenyl]-2-propoxyphenyl]methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44817160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).