6-[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]phenoxy]hexanoic acid

C39H42F6N4O6S — CID 52914020

IUPAC6-[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]phenoxy]hexanoic 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)(c2ccccc2OCCCCCC(=O)O)CC1
InChIInChI=1S/C39H42F6N4O6S/c1-2-9-31-37(55-26-22-32(56-24-26)39(43,44)45,14-8-18-49(31)34(52)27-23-47-17-13-28(27)38(40,41)42)35(53)48-19-15-36(25-46,16-20-48)29-10-5-6-11-30(29)54-21-7-3-4-12-33(50)51/h5-6,10-11,13,17,22-24,31H,2-4,7-9,12,14-16,18-21H2,1H3,(H,50,51)/t31-,37+/m1/s1
InChIKeyMLOKRTKYEANCEC-XLNFBEDTSA-N
MW808.84 g/mol
LogP8.51
Rot. Bonds14

About 6-[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]phenoxy]hexanoic acid

6-[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]phenoxy]hexanoic acid (PubChem CID 52914020) has the molecular formula C39H42F6N4O6S and a molecular weight of 808.84 g/mol. Its IUPAC name is 6-[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]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[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]phenoxy]hexanoic acid
PubChem CID52914020
Molecular FormulaC39H42F6N4O6S
Molecular Weight808.84 g/mol
Exact Mass808.27
IUPAC Name6-[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]phenoxy]hexanoic 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)(c2ccccc2OCCCCCC(=O)O)CC1
InChIInChI=1S/C39H42F6N4O6S/c1-2-9-31-37(55-26-22-32(56-24-26)39(43,44)45,14-8-18-49(31)34(52)27-23-47-17-13-28(27)38(40,41)42)35(53)48-19-15-36(25-46,16-20-48)29-10-5-6-11-30(29)54-21-7-3-4-12-33(50)51/h5-6,10-11,13,17,22-24,31H,2-4,7-9,12,14-16,18-21H2,1H3,(H,50,51)/t31-,37+/m1/s1
InChIKeyMLOKRTKYEANCEC-XLNFBEDTSA-N
XLogP8.51
TPSA133.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[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]phenoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]phenoxy]hexanoic acid?
The IUPAC name of 6-[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]phenoxy]hexanoic acid (CID 52914020) is 6-[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]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[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]phenoxy]hexanoic acid?
The canonical SMILES for 6-[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]phenoxy]hexanoic 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)(c2ccccc2OCCCCCC(=O)O)CC1.
What is the InChIKey of 6-[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]phenoxy]hexanoic acid?
The InChIKey is MLOKRTKYEANCEC-XLNFBEDTSA-N. The full InChI is InChI=1S/C39H42F6N4O6S/c1-2-9-31-37(55-26-22-32(56-24-26)39(43,44)45,14-8-18-49(31)34(52)27-23-47-17-13-28(27)38(40,41)42)35(53)48-19-15-36(25-46,16-20-48)29-10-5-6-11-30(29)54-21-7-3-4-12-33(50)51/h5-6,10-11,13,17,22-24,31H,2-4,7-9,12,14-16,18-21H2,1H3,(H,50,51)/t31-,37+/m1/s1.
What are the key properties of 6-[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]phenoxy]hexanoic acid?
6-[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]phenoxy]hexanoic acid has a molecular weight of 808.84 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]phenoxy]hexanoic acid is sourced from PubChem (CID 52914020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).