2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid

C33H34F6N4O6S — CID 24968408

IUPAC2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C33H34F6N4O6S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-43(26)29(46)22-18-40-11-9-23(22)32(34,35)36)30(47)42-15-13-41(14-16-42)24-7-3-4-8-25(24)48-19-28(44)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H,44,45)/t26-,31+/m1/s1
InChIKeyDHUGCWNOAWLBFL-NEEKEDPPSA-N
MW728.71 g/mol
LogP6.22
Rot. Bonds10

About 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid

2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid (PubChem CID 24968408) has the molecular formula C33H34F6N4O6S and a molecular weight of 728.71 g/mol. Its IUPAC name is 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid
PubChem CID24968408
Molecular FormulaC33H34F6N4O6S
Molecular Weight728.71 g/mol
Exact Mass728.21
IUPAC Name2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C33H34F6N4O6S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-43(26)29(46)22-18-40-11-9-23(22)32(34,35)36)30(47)42-15-13-41(14-16-42)24-7-3-4-8-25(24)48-19-28(44)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H,44,45)/t26-,31+/m1/s1
InChIKeyDHUGCWNOAWLBFL-NEEKEDPPSA-N
XLogP6.22
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.71
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid (CID 24968408) is 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid?
The InChIKey is DHUGCWNOAWLBFL-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H34F6N4O6S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-43(26)29(46)22-18-40-11-9-23(22)32(34,35)36)30(47)42-15-13-41(14-16-42)24-7-3-4-8-25(24)48-19-28(44)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H,44,45)/t26-,31+/m1/s1.
What are the key properties of 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid?
2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid has a molecular weight of 728.71 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetic acid is sourced from PubChem (CID 24968408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).