N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C22H21F3N4O2 — CID 122669612

IUPACN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-14(12-29-11-10-15-4-2-3-5-18(15)13-29)26-20(30)17-8-6-16(7-9-17)19-27-21(31-28-19)22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,30)/t14-/m1/s1
InChIKeyOYXHJSOZEXCCIB-CQSZACIVSA-N
MW430.43 g/mol
LogP3.93
Rot. Bonds5

About N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 122669612) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID122669612
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC NameN-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H21F3N4O2/c1-14(12-29-11-10-15-4-2-3-5-18(15)13-29)26-20(30)17-8-6-16(7-9-17)19-27-21(31-28-19)22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,30)/t14-/m1/s1
InChIKeyOYXHJSOZEXCCIB-CQSZACIVSA-N
XLogP3.93
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 122669612) is N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[C@H](CN1CCc2ccccc2C1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is OYXHJSOZEXCCIB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(12-29-11-10-15-4-2-3-5-18(15)13-29)26-20(30)17-8-6-16(7-9-17)19-27-21(31-28-19)22(23,24)25/h2-9,14H,10-13H2,1H3,(H,26,30)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 430.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 122669612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).