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

C37H37F7N4O6S — CID 52912984

IUPAC4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cc(F)ccc2OCCCC(=O)O)CC1
InChIInChI=1S/C37H37F7N4O6S/c1-2-5-29-35(54-24-19-30(55-21-24)37(42,43)44,10-4-14-48(29)32(51)25-20-46-13-9-26(25)36(39,40)41)33(52)47-15-11-34(22-45,12-16-47)27-18-23(38)7-8-28(27)53-17-3-6-31(49)50/h7-9,13,18-21,29H,2-6,10-12,14-17H2,1H3,(H,49,50)/t29-,35+/m1/s1
InChIKeyRKKNQSOEAIIHNK-UYHPJTEGSA-N
MW798.78 g/mol
LogP7.87
Rot. Bonds12

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

4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid (PubChem CID 52912984) has the molecular formula C37H37F7N4O6S and a molecular weight of 798.78 g/mol. Its IUPAC name is 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
PubChem CID52912984
Molecular FormulaC37H37F7N4O6S
Molecular Weight798.78 g/mol
Exact Mass798.23
IUPAC Name4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(C#N)(c2cc(F)ccc2OCCCC(=O)O)CC1
InChIInChI=1S/C37H37F7N4O6S/c1-2-5-29-35(54-24-19-30(55-21-24)37(42,43)44,10-4-14-48(29)32(51)25-20-46-13-9-26(25)36(39,40)41)33(52)47-15-11-34(22-45,12-16-47)27-18-23(38)7-8-28(27)53-17-3-6-31(49)50/h7-9,13,18-21,29H,2-6,10-12,14-17H2,1H3,(H,49,50)/t29-,35+/m1/s1
InChIKeyRKKNQSOEAIIHNK-UYHPJTEGSA-N
XLogP7.87
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.78
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid (CID 52912984) is 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]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(C#N)(c2cc(F)ccc2OCCCC(=O)O)CC1.
What is the InChIKey of 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid?
The InChIKey is RKKNQSOEAIIHNK-UYHPJTEGSA-N. The full InChI is InChI=1S/C37H37F7N4O6S/c1-2-5-29-35(54-24-19-30(55-21-24)37(42,43)44,10-4-14-48(29)32(51)25-20-46-13-9-26(25)36(39,40)41)33(52)47-15-11-34(22-45,12-16-47)27-18-23(38)7-8-28(27)53-17-3-6-31(49)50/h7-9,13,18-21,29H,2-6,10-12,14-17H2,1H3,(H,49,50)/t29-,35+/m1/s1.
What are the key properties of 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid?
4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid has a molecular weight of 798.78 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]-4-fluorophenoxy]butanoic acid is sourced from PubChem (CID 52912984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).