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

C36H39F6N3O6S — CID 52913347

IUPAC4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(=O)O)CC1
InChIInChI=1S/C36H39F6N3O6S/c1-2-8-28-34(51-24-21-29(52-22-24)36(40,41)42,15-7-17-45(28)32(48)31-26(35(37,38)39)10-5-16-43-31)33(49)44-18-13-23(14-19-44)25-9-3-4-11-27(25)50-20-6-12-30(46)47/h3-5,9-11,16,21-23,28H,2,6-8,12-15,17-20H2,1H3,(H,46,47)/t28-,34+/m1/s1
InChIKeyQCDAHAYWLMDGNJ-MYVCOICNSA-N
MW755.78 g/mol
LogP8.05
Rot. Bonds12

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

4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (PubChem CID 52913347) has the molecular formula C36H39F6N3O6S and a molecular weight of 755.78 g/mol. Its IUPAC name is 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
PubChem CID52913347
Molecular FormulaC36H39F6N3O6S
Molecular Weight755.78 g/mol
Exact Mass755.25
IUPAC Name4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(=O)O)CC1
InChIInChI=1S/C36H39F6N3O6S/c1-2-8-28-34(51-24-21-29(52-22-24)36(40,41)42,15-7-17-45(28)32(48)31-26(35(37,38)39)10-5-16-43-31)33(49)44-18-13-23(14-19-44)25-9-3-4-11-27(25)50-20-6-12-30(46)47/h3-5,9-11,16,21-23,28H,2,6-8,12-15,17-20H2,1H3,(H,46,47)/t28-,34+/m1/s1
InChIKeyQCDAHAYWLMDGNJ-MYVCOICNSA-N
XLogP8.05
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.78
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (CID 52913347) is 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(c2ccccc2OCCCC(=O)O)CC1.
What is the InChIKey of 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The InChIKey is QCDAHAYWLMDGNJ-MYVCOICNSA-N. The full InChI is InChI=1S/C36H39F6N3O6S/c1-2-8-28-34(51-24-21-29(52-22-24)36(40,41)42,15-7-17-45(28)32(48)31-26(35(37,38)39)10-5-16-43-31)33(49)44-18-13-23(14-19-44)25-9-3-4-11-27(25)50-20-6-12-30(46)47/h3-5,9-11,16,21-23,28H,2,6-8,12-15,17-20H2,1H3,(H,46,47)/t28-,34+/m1/s1.
What are the key properties of 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid has a molecular weight of 755.78 g/mol, XLogP of 8.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is sourced from PubChem (CID 52913347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).