4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid

C34H35F6N3O6S — CID 75951918

IUPAC4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OC)CC1
InChIInChI=1S/C34H35F6N3O6S/c1-3-7-26-32(49-21-18-27(50-20-21)34(38,39)40,11-6-15-43(26)28(44)22-19-41-14-10-23(22)33(35,36)37)29(45)42-16-12-31(13-17-42,30(46)47)24-8-4-5-9-25(24)48-2/h4-5,8-10,14,18-20,26H,3,6-7,11-13,15-17H2,1-2H3,(H,46,47)
InChIKeyDDMGZNMXAPEZPC-UHFFFAOYSA-N
MW727.72 g/mol
LogP7.06
Rot. Bonds9

About 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid

4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 75951918) has the molecular formula C34H35F6N3O6S and a molecular weight of 727.72 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID75951918
Molecular FormulaC34H35F6N3O6S
Molecular Weight727.72 g/mol
Exact Mass727.22
IUPAC Name4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OC)CC1
InChIInChI=1S/C34H35F6N3O6S/c1-3-7-26-32(49-21-18-27(50-20-21)34(38,39)40,11-6-15-43(26)28(44)22-19-41-14-10-23(22)33(35,36)37)29(45)42-16-12-31(13-17-42,30(46)47)24-8-4-5-9-25(24)48-2/h4-5,8-10,14,18-20,26H,3,6-7,11-13,15-17H2,1-2H3,(H,46,47)
InChIKeyDDMGZNMXAPEZPC-UHFFFAOYSA-N
XLogP7.06
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid (CID 75951918) is 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid is CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is DDMGZNMXAPEZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F6N3O6S/c1-3-7-26-32(49-21-18-27(50-20-21)34(38,39)40,11-6-15-43(26)28(44)22-19-41-14-10-23(22)33(35,36)37)29(45)42-16-12-31(13-17-42,30(46)47)24-8-4-5-9-25(24)48-2/h4-5,8-10,14,18-20,26H,3,6-7,11-13,15-17H2,1-2H3,(H,46,47).
What are the key properties of 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 727.72 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 75951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).