4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid

C36H39F6N3O7S — CID 52913229

IUPAC4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OCCOC)CC1
InChIInChI=1S/C36H39F6N3O7S/c1-3-7-28-34(52-23-20-29(53-22-23)36(40,41)42,11-6-15-45(28)30(46)24-21-43-14-10-25(24)35(37,38)39)31(47)44-16-12-33(13-17-44,32(48)49)26-8-4-5-9-27(26)51-19-18-50-2/h4-5,8-10,14,20-22,28H,3,6-7,11-13,15-19H2,1-2H3,(H,48,49)/t28-,34+/m1/s1
InChIKeyRBQKVIRGIDUICA-MYVCOICNSA-N
MW771.78 g/mol
LogP7.07
Rot. Bonds12

About 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid

4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid (PubChem CID 52913229) has the molecular formula C36H39F6N3O7S and a molecular weight of 771.78 g/mol. Its IUPAC name is 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
PubChem CID52913229
Molecular FormulaC36H39F6N3O7S
Molecular Weight771.78 g/mol
Exact Mass771.24
IUPAC Name4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OCCOC)CC1
InChIInChI=1S/C36H39F6N3O7S/c1-3-7-28-34(52-23-20-29(53-22-23)36(40,41)42,11-6-15-45(28)30(46)24-21-43-14-10-25(24)35(37,38)39)31(47)44-16-12-33(13-17-44,32(48)49)26-8-4-5-9-27(26)51-19-18-50-2/h4-5,8-10,14,20-22,28H,3,6-7,11-13,15-19H2,1-2H3,(H,48,49)/t28-,34+/m1/s1
InChIKeyRBQKVIRGIDUICA-MYVCOICNSA-N
XLogP7.07
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.78
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid (CID 52913229) is 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C(=O)O)(c2ccccc2OCCOC)CC1.
What is the InChIKey of 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is RBQKVIRGIDUICA-MYVCOICNSA-N. The full InChI is InChI=1S/C36H39F6N3O7S/c1-3-7-28-34(52-23-20-29(53-22-23)36(40,41)42,11-6-15-45(28)30(46)24-21-43-14-10-25(24)35(37,38)39)31(47)44-16-12-33(13-17-44,32(48)49)26-8-4-5-9-27(26)51-19-18-50-2/h4-5,8-10,14,20-22,28H,3,6-7,11-13,15-19H2,1-2H3,(H,48,49)/t28-,34+/m1/s1.
What are the key properties of 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid?
4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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 771.78 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methoxyethoxy)phenyl]-1-[(2R,3S)-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 52913229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).