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

C38H43F6N3O7S — CID 52913572

IUPAC4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C38H43F6N3O7S/c1-4-9-28-36(54-24-22-29(55-23-24)38(42,43)44,13-8-18-47(28)31(48)30-26(37(39,40)41)11-7-17-45-30)32(49)46-19-14-35(52,15-20-46)25-10-5-6-12-27(25)53-21-16-34(2,3)33(50)51/h5-7,10-12,17,22-23,28,52H,4,8-9,13-16,18-21H2,1-3H3,(H,50,51)/t28-,36+/m1/s1
InChIKeyUVBYLXKSOJFDIF-OCKRADGESA-N
MW799.83 g/mol
LogP7.79
Rot. Bonds12

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

4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 52913572) has the molecular formula C38H43F6N3O7S and a molecular weight of 799.83 g/mol. Its IUPAC name is 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID52913572
Molecular FormulaC38H43F6N3O7S
Molecular Weight799.83 g/mol
Exact Mass799.27
IUPAC Name4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C38H43F6N3O7S/c1-4-9-28-36(54-24-22-29(55-23-24)38(42,43)44,13-8-18-47(28)31(48)30-26(37(39,40)41)11-7-17-45-30)32(49)46-19-14-35(52,15-20-46)25-10-5-6-12-27(25)53-21-16-34(2,3)33(50)51/h5-7,10-12,17,22-23,28,52H,4,8-9,13-16,18-21H2,1-3H3,(H,50,51)/t28-,36+/m1/s1
InChIKeyUVBYLXKSOJFDIF-OCKRADGESA-N
XLogP7.79
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.83
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid (CID 52913572) is 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is UVBYLXKSOJFDIF-OCKRADGESA-N. The full InChI is InChI=1S/C38H43F6N3O7S/c1-4-9-28-36(54-24-22-29(55-23-24)38(42,43)44,13-8-18-47(28)31(48)30-26(37(39,40)41)11-7-17-45-30)32(49)46-19-14-35(52,15-20-46)25-10-5-6-12-27(25)53-21-16-34(2,3)33(50)51/h5-7,10-12,17,22-23,28,52H,4,8-9,13-16,18-21H2,1-3H3,(H,50,51)/t28-,36+/m1/s1.
What are the key properties of 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid?
4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 799.83 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 52913572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).