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

C39H45F6N3O7S — CID 87273552

IUPAC5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C39H45F6N3O7S/c1-4-9-30-37(55-25-22-31(56-24-25)39(43,44)45,14-7-18-48(30)32(49)26-23-46-17-12-27(26)38(40,41)42)33(50)47-19-15-36(53,16-20-47)28-10-5-6-11-29(28)54-21-8-13-35(2,3)34(51)52/h5-6,10-12,17,22-24,30,53H,4,7-9,13-16,18-21H2,1-3H3,(H,51,52)/t30-,37+/m1/s1
InChIKeySAEJZFUIYSHCTG-RZFQCGOMSA-N
MW813.86 g/mol
LogP8.18
Rot. Bonds13

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

5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 87273552) has the molecular formula C39H45F6N3O7S and a molecular weight of 813.86 g/mol. Its IUPAC name is 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid
PubChem CID87273552
Molecular FormulaC39H45F6N3O7S
Molecular Weight813.86 g/mol
Exact Mass813.29
IUPAC Name5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCCC(C)(C)C(=O)O)CC1
InChIInChI=1S/C39H45F6N3O7S/c1-4-9-30-37(55-25-22-31(56-24-25)39(43,44)45,14-7-18-48(30)32(49)26-23-46-17-12-27(26)38(40,41)42)33(50)47-19-15-36(53,16-20-47)28-10-5-6-11-29(28)54-21-8-13-35(2,3)34(51)52/h5-6,10-12,17,22-24,30,53H,4,7-9,13-16,18-21H2,1-3H3,(H,51,52)/t30-,37+/m1/s1
InChIKeySAEJZFUIYSHCTG-RZFQCGOMSA-N
XLogP8.18
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid (CID 87273552) is 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCC(O)(c2ccccc2OCCCC(C)(C)C(=O)O)CC1.
What is the InChIKey of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is SAEJZFUIYSHCTG-RZFQCGOMSA-N. The full InChI is InChI=1S/C39H45F6N3O7S/c1-4-9-30-37(55-25-22-31(56-24-25)39(43,44)45,14-7-18-48(30)32(49)26-23-46-17-12-27(26)38(40,41)42)33(50)47-19-15-36(53,16-20-47)28-10-5-6-11-29(28)54-21-8-13-35(2,3)34(51)52/h5-6,10-12,17,22-24,30,53H,4,7-9,13-16,18-21H2,1-3H3,(H,51,52)/t30-,37+/m1/s1.
What are the key properties of 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid?
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 813.86 g/mol, XLogP of 8.18, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 87273552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).