3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid

C33H32F7N3O5S — CID 71610496

IUPAC3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1ccsc1C(F)(F)F)C(=O)N1CCc2cc(F)ccc2C1CCC(=O)O
InChIInChI=1S/C33H32F7N3O5S/c1-2-5-25-31(48-24-12-17-49-28(24)33(38,39)40,13-4-15-43(25)29(46)27-22(32(35,36)37)6-3-14-41-27)30(47)42-16-11-19-18-20(34)7-8-21(19)23(42)9-10-26(44)45/h3,6-8,12,14,17-18,23,25H,2,4-5,9-11,13,15-16H2,1H3,(H,44,45)/t23?,25-,31+/m1/s1
InChIKeyIZJMNKXDKDXNGF-BUJRZMJVSA-N
MW715.69 g/mol
LogP7.53
Rot. Bonds9

About 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid

3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid (PubChem CID 71610496) has the molecular formula C33H32F7N3O5S and a molecular weight of 715.69 g/mol. Its IUPAC name is 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
PubChem CID71610496
Molecular FormulaC33H32F7N3O5S
Molecular Weight715.69 g/mol
Exact Mass715.20
IUPAC Name3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid
SMILESCCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1ccsc1C(F)(F)F)C(=O)N1CCc2cc(F)ccc2C1CCC(=O)O
InChIInChI=1S/C33H32F7N3O5S/c1-2-5-25-31(48-24-12-17-49-28(24)33(38,39)40,13-4-15-43(25)29(46)27-22(32(35,36)37)6-3-14-41-27)30(47)42-16-11-19-18-20(34)7-8-21(19)23(42)9-10-26(44)45/h3,6-8,12,14,17-18,23,25H,2,4-5,9-11,13,15-16H2,1H3,(H,44,45)/t23?,25-,31+/m1/s1
InChIKeyIZJMNKXDKDXNGF-BUJRZMJVSA-N
XLogP7.53
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.69
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?
The IUPAC name of 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid (CID 71610496) is 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid is CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1ccsc1C(F)(F)F)C(=O)N1CCc2cc(F)ccc2C1CCC(=O)O.
What is the InChIKey of 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?
The InChIKey is IZJMNKXDKDXNGF-BUJRZMJVSA-N. The full InChI is InChI=1S/C33H32F7N3O5S/c1-2-5-25-31(48-24-12-17-49-28(24)33(38,39)40,13-4-15-43(25)29(46)27-22(32(35,36)37)6-3-14-41-27)30(47)42-16-11-19-18-20(34)7-8-21(19)23(42)9-10-26(44)45/h3,6-8,12,14,17-18,23,25H,2,4-5,9-11,13,15-16H2,1H3,(H,44,45)/t23?,25-,31+/m1/s1.
What are the key properties of 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid?
3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid has a molecular weight of 715.69 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-[(2R,3S)-2-propyl-1-[3-(trifluoromethyl)pyridine-2-carbonyl]-3-[2-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]propanoic acid is sourced from PubChem (CID 71610496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).