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

C37H41F6N3O7S — CID 52914335

IUPAC5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)s1)C(=O)N1CCC(O)(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C37H41F6N3O7S/c1-2-8-28-35(53-31-13-12-29(54-31)37(41,42)43,15-7-19-46(28)32(49)24-23-44-18-14-25(24)36(38,39)40)33(50)45-20-16-34(51,17-21-45)26-9-3-4-10-27(26)52-22-6-5-11-30(47)48/h3-4,9-10,12-14,18,23,28,51H,2,5-8,11,15-17,19-22H2,1H3,(H,47,48)/t28-,35+/m1/s1
InChIKeySQDBHINVNYPLQP-CVYDZTKKSA-N
MW785.80 g/mol
LogP7.55
Rot. Bonds13

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

5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (PubChem CID 52914335) has the molecular formula C37H41F6N3O7S and a molecular weight of 785.80 g/mol. Its IUPAC name is 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
PubChem CID52914335
Molecular FormulaC37H41F6N3O7S
Molecular Weight785.80 g/mol
Exact Mass785.26
IUPAC Name5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)s1)C(=O)N1CCC(O)(c2ccccc2OCCCCC(=O)O)CC1
InChIInChI=1S/C37H41F6N3O7S/c1-2-8-28-35(53-31-13-12-29(54-31)37(41,42)43,15-7-19-46(28)32(49)24-23-44-18-14-25(24)36(38,39)40)33(50)45-20-16-34(51,17-21-45)26-9-3-4-10-27(26)52-22-6-5-11-30(47)48/h3-4,9-10,12-14,18,23,28,51H,2,5-8,11,15-17,19-22H2,1H3,(H,47,48)/t28-,35+/m1/s1
InChIKeySQDBHINVNYPLQP-CVYDZTKKSA-N
XLogP7.55
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.80
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The IUPAC name of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid (CID 52914335) is 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid.
What is the SMILES notation for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The canonical SMILES for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)s1)C(=O)N1CCC(O)(c2ccccc2OCCCCC(=O)O)CC1.
What is the InChIKey of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
The InChIKey is SQDBHINVNYPLQP-CVYDZTKKSA-N. The full InChI is InChI=1S/C37H41F6N3O7S/c1-2-8-28-35(53-31-13-12-29(54-31)37(41,42)43,15-7-19-46(28)32(49)24-23-44-18-14-25(24)36(38,39)40)33(50)45-20-16-34(51,17-21-45)26-9-3-4-10-27(26)52-22-6-5-11-30(47)48/h3-4,9-10,12-14,18,23,28,51H,2,5-8,11,15-17,19-22H2,1H3,(H,47,48)/t28-,35+/m1/s1.
What are the key properties of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid?
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid has a molecular weight of 785.80 g/mol, XLogP of 7.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-2-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]pentanoic acid is sourced from PubChem (CID 52914335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).