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]acetamide

C33H35F6N5O5S — CID 24964129

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]acetamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(N)=O)CC1
InChIInChI=1S/C33H35F6N5O5S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-44(26)29(46)22-18-41-11-9-23(22)32(34,35)36)30(47)43-15-13-42(14-16-43)24-7-3-4-8-25(24)48-19-28(40)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H2,40,45)/t26-,31+/m1/s1
InChIKeyJJQUZGWGBAPIEL-NEEKEDPPSA-N
MW727.73 g/mol
LogP5.62
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]acetamide

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]acetamide (PubChem CID 24964129) has the molecular formula C33H35F6N5O5S and a molecular weight of 727.73 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]acetamide.

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]acetamide
PubChem CID24964129
Molecular FormulaC33H35F6N5O5S
Molecular Weight727.73 g/mol
Exact Mass727.23
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]acetamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(N)=O)CC1
InChIInChI=1S/C33H35F6N5O5S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-44(26)29(46)22-18-41-11-9-23(22)32(34,35)36)30(47)43-15-13-42(14-16-43)24-7-3-4-8-25(24)48-19-28(40)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H2,40,45)/t26-,31+/m1/s1
InChIKeyJJQUZGWGBAPIEL-NEEKEDPPSA-N
XLogP5.62
TPSA118.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.73
LogP ≤ 55.62
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]acetamide with MolForge

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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]acetamide?
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]acetamide (CID 24964129) 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]acetamide.
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]acetamide?
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]acetamide is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCC(N)=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]acetamide?
The InChIKey is JJQUZGWGBAPIEL-NEEKEDPPSA-N. The full InChI is InChI=1S/C33H35F6N5O5S/c1-2-6-26-31(49-21-17-27(50-20-21)33(37,38)39,10-5-12-44(26)29(46)22-18-41-11-9-23(22)32(34,35)36)30(47)43-15-13-42(14-16-43)24-7-3-4-8-25(24)48-19-28(40)45/h3-4,7-9,11,17-18,20,26H,2,5-6,10,12-16,19H2,1H3,(H2,40,45)/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]acetamide?
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]acetamide has a molecular weight of 727.73 g/mol, XLogP of 5.62, 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]acetamide is sourced from PubChem (CID 24964129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).