1-[3-[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]propyl]cyclobutane-1-carboxylic acid

C41H43F7N4O6S — CID 52913110

IUPAC1-[3-[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]propyl]cyclobutane-1-carboxylic 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)c2OCCCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C41H43F7N4O6S/c1-2-8-30-39(58-26-23-31(59-24-26)41(46,47)48,15-6-19-52(30)34(53)32-27(40(43,44)45)10-4-18-50-32)35(54)51-20-16-38(25-49,17-21-51)28-9-3-11-29(42)33(28)57-22-7-14-37(36(55)56)12-5-13-37/h3-4,9-11,18,23-24,30H,2,5-8,12-17,19-22H2,1H3,(H,55,56)/t30-,39+/m1/s1
InChIKeyMKZJOJYCCAACNG-MFIBOOTFSA-N
MW852.87 g/mol
LogP9.04
Rot. Bonds13

About 1-[3-[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]propyl]cyclobutane-1-carboxylic acid

1-[3-[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]propyl]cyclobutane-1-carboxylic acid (PubChem CID 52913110) has the molecular formula C41H43F7N4O6S and a molecular weight of 852.87 g/mol. Its IUPAC name is 1-[3-[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]propyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-[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]propyl]cyclobutane-1-carboxylic acid
PubChem CID52913110
Molecular FormulaC41H43F7N4O6S
Molecular Weight852.87 g/mol
Exact Mass852.28
IUPAC Name1-[3-[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]propyl]cyclobutane-1-carboxylic 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)c2OCCCC2(C(=O)O)CCC2)CC1
InChIInChI=1S/C41H43F7N4O6S/c1-2-8-30-39(58-26-23-31(59-24-26)41(46,47)48,15-6-19-52(30)34(53)32-27(40(43,44)45)10-4-18-50-32)35(54)51-20-16-38(25-49,17-21-51)28-9-3-11-29(42)33(28)57-22-7-14-37(36(55)56)12-5-13-37/h3-4,9-11,18,23-24,30H,2,5-8,12-17,19-22H2,1H3,(H,55,56)/t30-,39+/m1/s1
InChIKeyMKZJOJYCCAACNG-MFIBOOTFSA-N
XLogP9.04
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.87
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[3-[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]propyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[3-[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]propyl]cyclobutane-1-carboxylic acid (CID 52913110) is 1-[3-[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]propyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[3-[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]propyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[3-[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]propyl]cyclobutane-1-carboxylic 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)c2OCCCC2(C(=O)O)CCC2)CC1.
What is the InChIKey of 1-[3-[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]propyl]cyclobutane-1-carboxylic acid?
The InChIKey is MKZJOJYCCAACNG-MFIBOOTFSA-N. The full InChI is InChI=1S/C41H43F7N4O6S/c1-2-8-30-39(58-26-23-31(59-24-26)41(46,47)48,15-6-19-52(30)34(53)32-27(40(43,44)45)10-4-18-50-32)35(54)51-20-16-38(25-49,17-21-51)28-9-3-11-29(42)33(28)57-22-7-14-37(36(55)56)12-5-13-37/h3-4,9-11,18,23-24,30H,2,5-8,12-17,19-22H2,1H3,(H,55,56)/t30-,39+/m1/s1.
What are the key properties of 1-[3-[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]propyl]cyclobutane-1-carboxylic acid?
1-[3-[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]propyl]cyclobutane-1-carboxylic acid has a molecular weight of 852.87 g/mol, XLogP of 9.04, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[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]propyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 52913110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).