2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

C23H23F4N3O2 — CID 45271376

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C23H23F4N3O2/c24-18-11-14(6-7-17(18)23(25,26)27)12-21(31)29-19-4-1-3-15-13-30(10-8-16(15)19)22(32)20-5-2-9-28-20/h1,3-4,6-7,11,20,28H,2,5,8-10,12-13H2,(H,29,31)/t20-/m1/s1
InChIKeyCOPDVSQUPUZESW-HXUWFJFHSA-N
MW449.45 g/mol
LogP3.66
Rot. Bonds4

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide

2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (PubChem CID 45271376) has the molecular formula C23H23F4N3O2 and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
PubChem CID45271376
Molecular FormulaC23H23F4N3O2
Molecular Weight449.45 g/mol
Exact Mass449.17
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
SMILESO=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2
InChIInChI=1S/C23H23F4N3O2/c24-18-11-14(6-7-17(18)23(25,26)27)12-21(31)29-19-4-1-3-15-13-30(10-8-16(15)19)22(32)20-5-2-9-28-20/h1,3-4,6-7,11,20,28H,2,5,8-10,12-13H2,(H,29,31)/t20-/m1/s1
InChIKeyCOPDVSQUPUZESW-HXUWFJFHSA-N
XLogP3.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide (CID 45271376) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCCN1)C2.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
The InChIKey is COPDVSQUPUZESW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23F4N3O2/c24-18-11-14(6-7-17(18)23(25,26)27)12-21(31)29-19-4-1-3-15-13-30(10-8-16(15)19)22(32)20-5-2-9-28-20/h1,3-4,6-7,11,20,28H,2,5,8-10,12-13H2,(H,29,31)/t20-/m1/s1.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide has a molecular weight of 449.45 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide is sourced from PubChem (CID 45271376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).