N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H29F3N4O3 — CID 162240172

IUPACN-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nonc1CCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C27H29F3N4O3/c1-16-23(33-37-32-16)10-11-24(35)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-12-13-34(15-22(20)21)25(36)31-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,36)
InChIKeyZWPDEHPEHRUGAC-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.75
Rot. Bonds5

About N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 162240172) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID162240172
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nonc1CCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C27H29F3N4O3/c1-16-23(33-37-32-16)10-11-24(35)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-12-13-34(15-22(20)21)25(36)31-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,36)
InChIKeyZWPDEHPEHRUGAC-UHFFFAOYSA-N
XLogP5.75
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 162240172) is N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nonc1CCC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2.
What is the InChIKey of N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is ZWPDEHPEHRUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-16-23(33-37-32-16)10-11-24(35)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-12-13-34(15-22(20)21)25(36)31-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,36).
What are the key properties of N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[3-(4-methyl-1,2,5-oxadiazol-3-yl)propanoyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 162240172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).