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

C37H41F6N3O7S — CID 52913230

IUPAC4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CO)(c2ccccc2OCCCC(=O)O)CC1
InChIInChI=1S/C37H41F6N3O7S/c1-2-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)32(50)25-21-44-15-11-26(25)36(38,39)40)33(51)45-17-13-34(23-47,14-18-45)27-8-3-4-9-28(27)52-19-5-10-31(48)49/h3-4,8-9,11,15,20-22,29,47H,2,5-7,10,12-14,16-19,23H2,1H3,(H,48,49)/t29-,35+/m1/s1
InChIKeyMBUKZRXBPQXPLD-UYHPJTEGSA-N
MW785.80 g/mol
LogP7.20
Rot. Bonds13

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

4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (PubChem CID 52913230) has the molecular formula C37H41F6N3O7S and a molecular weight of 785.80 g/mol. Its IUPAC name is 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
PubChem CID52913230
Molecular FormulaC37H41F6N3O7S
Molecular Weight785.80 g/mol
Exact Mass785.26
IUPAC Name4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CO)(c2ccccc2OCCCC(=O)O)CC1
InChIInChI=1S/C37H41F6N3O7S/c1-2-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)32(50)25-21-44-15-11-26(25)36(38,39)40)33(51)45-17-13-34(23-47,14-18-45)27-8-3-4-9-28(27)52-19-5-10-31(48)49/h3-4,8-9,11,15,20-22,29,47H,2,5-7,10,12-14,16-19,23H2,1H3,(H,48,49)/t29-,35+/m1/s1
InChIKeyMBUKZRXBPQXPLD-UYHPJTEGSA-N
XLogP7.20
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 ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid (CID 52913230) is 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(CO)(c2ccccc2OCCCC(=O)O)CC1.
What is the InChIKey of 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
The InChIKey is MBUKZRXBPQXPLD-UYHPJTEGSA-N. The full InChI is InChI=1S/C37H41F6N3O7S/c1-2-7-29-35(53-24-20-30(54-22-24)37(41,42)43,12-6-16-46(29)32(50)25-21-44-15-11-26(25)36(38,39)40)33(51)45-17-13-34(23-47,14-18-45)27-8-3-4-9-28(27)52-19-5-10-31(48)49/h3-4,8-9,11,15,20-22,29,47H,2,5-7,10,12-14,16-19,23H2,1H3,(H,48,49)/t29-,35+/m1/s1.
What are the key properties of 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid?
4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid has a molecular weight of 785.80 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(hydroxymethyl)-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanoic acid is sourced from PubChem (CID 52913230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).