5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid

C38H39F7N4O6S — CID 52913109

IUPAC5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCCCC(=O)O)CC1
InChIInChI=1S/C38H39F7N4O6S/c1-2-8-28-36(55-24-21-29(56-22-24)38(43,44)45,13-7-17-49(28)33(52)31-25(37(40,41)42)10-6-16-47-31)34(53)48-18-14-35(23-46,15-19-48)26-9-5-11-27(39)32(26)54-20-4-3-12-30(50)51/h5-6,9-11,16,21-22,28H,2-4,7-8,12-15,17-20H2,1H3,(H,50,51)/t28-,36+/m1/s1
InChIKeyUPSXXBVATAUXMG-OCKRADGESA-N
MW812.80 g/mol
LogP8.26
Rot. Bonds13

About 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid

5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid (PubChem CID 52913109) has the molecular formula C38H39F7N4O6S and a molecular weight of 812.80 g/mol. Its IUPAC name is 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid
PubChem CID52913109
Molecular FormulaC38H39F7N4O6S
Molecular Weight812.80 g/mol
Exact Mass812.25
IUPAC Name5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCCCC(=O)O)CC1
InChIInChI=1S/C38H39F7N4O6S/c1-2-8-28-36(55-24-21-29(56-22-24)38(43,44)45,13-7-17-49(28)33(52)31-25(37(40,41)42)10-6-16-47-31)34(53)48-18-14-35(23-46,15-19-48)26-9-5-11-27(39)32(26)54-20-4-3-12-30(50)51/h5-6,9-11,16,21-22,28H,2-4,7-8,12-15,17-20H2,1H3,(H,50,51)/t28-,36+/m1/s1
InChIKeyUPSXXBVATAUXMG-OCKRADGESA-N
XLogP8.26
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.80
LogP ≤ 58.26
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-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid?
The IUPAC name of 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid (CID 52913109) is 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid?
The canonical SMILES for 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cccc(F)c2OCCCCC(=O)O)CC1.
What is the InChIKey of 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid?
The InChIKey is UPSXXBVATAUXMG-OCKRADGESA-N. The full InChI is InChI=1S/C38H39F7N4O6S/c1-2-8-28-36(55-24-21-29(56-22-24)38(43,44)45,13-7-17-49(28)33(52)31-25(37(40,41)42)10-6-16-47-31)34(53)48-18-14-35(23-46,15-19-48)26-9-5-11-27(39)32(26)54-20-4-3-12-30(50)51/h5-6,9-11,16,21-22,28H,2-4,7-8,12-15,17-20H2,1H3,(H,50,51)/t28-,36+/m1/s1.
What are the key properties of 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid?
5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid has a molecular weight of 812.80 g/mol, XLogP of 8.26, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-6-fluorophenoxy]pentanoic acid is sourced from PubChem (CID 52913109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).