5-[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]pentanoic acid

C36H40F6N4O6S — CID 88975523

IUPAC5-[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]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C36H40F6N4O6S/c1-2-8-29-34(52-24-21-30(53-23-24)36(40,41)42,13-7-15-46(29)32(49)25-22-43-14-12-26(25)35(37,38)39)33(50)45-18-16-44(17-19-45)27-9-3-4-10-28(27)51-20-6-5-11-31(47)48/h3-4,9-10,12,14,21-23,29H,2,5-8,11,13,15-20H2,1H3,(H,47,48)/t29-,34+/m1/s1
InChIKeyVIBDLTFXRUXBCF-SJHOIFEDSA-N
MW770.79 g/mol
LogP7.39
Rot. Bonds13

About 5-[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]pentanoic acid

5-[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]pentanoic acid (PubChem CID 88975523) has the molecular formula C36H40F6N4O6S and a molecular weight of 770.79 g/mol. Its IUPAC name is 5-[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]pentanoic acid.

Molecular Properties

Compound Name5-[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]pentanoic acid
PubChem CID88975523
Molecular FormulaC36H40F6N4O6S
Molecular Weight770.79 g/mol
Exact Mass770.26
IUPAC Name5-[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]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C36H40F6N4O6S/c1-2-8-29-34(52-24-21-30(53-23-24)36(40,41)42,13-7-15-46(29)32(49)25-22-43-14-12-26(25)35(37,38)39)33(50)45-18-16-44(17-19-45)27-9-3-4-10-28(27)51-20-6-5-11-31(47)48/h3-4,9-10,12,14,21-23,29H,2,5-8,11,13,15-20H2,1H3,(H,47,48)/t29-,34+/m1/s1
InChIKeyVIBDLTFXRUXBCF-SJHOIFEDSA-N
XLogP7.39
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[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]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]pentanoic acid?
The IUPAC name of 5-[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]pentanoic acid (CID 88975523) is 5-[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]pentanoic acid.
What is the SMILES notation for 5-[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]pentanoic acid?
The canonical SMILES for 5-[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]pentanoic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCCC(=O)O)CC1.
What is the InChIKey of 5-[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]pentanoic acid?
The InChIKey is VIBDLTFXRUXBCF-SJHOIFEDSA-N. The full InChI is InChI=1S/C36H40F6N4O6S/c1-2-8-29-34(52-24-21-30(53-23-24)36(40,41)42,13-7-15-46(29)32(49)25-22-43-14-12-26(25)35(37,38)39)33(50)45-18-16-44(17-19-45)27-9-3-4-10-28(27)51-20-6-5-11-31(47)48/h3-4,9-10,12,14,21-23,29H,2,5-8,11,13,15-20H2,1H3,(H,47,48)/t29-,34+/m1/s1.
What are the key properties of 5-[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]pentanoic acid?
5-[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]pentanoic acid has a molecular weight of 770.79 g/mol, XLogP of 7.39, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pentanoic acid is sourced from PubChem (CID 88975523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).