trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

C29H27F3N6O3 — CID 130449063

IUPACtrans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(Cc2cnccn2)CC3)n1
InChIInChI=1S/C29H27F3N6O3/c1-17-36-28(41-37-17)25-12-24(25)27(39)35-13-19-5-6-22(18-3-2-4-21(11-18)40-29(30,31)32)23-7-10-38(16-26(19)23)15-20-14-33-8-9-34-20/h2-6,8-9,11,14,24-25H,7,10,12-13,15-16H2,1H3,(H,35,39)/t24-,25-/m0/s1
InChIKeySHPXSFFCWGHBQD-DQEYMECFSA-N
MW564.57 g/mol
LogP4.71
Rot. Bonds8

About trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 130449063) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
PubChem CID130449063
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Nametrans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide
SMILESCc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(Cc2cnccn2)CC3)n1
InChIInChI=1S/C29H27F3N6O3/c1-17-36-28(41-37-17)25-12-24(25)27(39)35-13-19-5-6-22(18-3-2-4-21(11-18)40-29(30,31)32)23-7-10-38(16-26(19)23)15-20-14-33-8-9-34-20/h2-6,8-9,11,14,24-25H,7,10,12-13,15-16H2,1H3,(H,35,39)/t24-,25-/m0/s1
InChIKeySHPXSFFCWGHBQD-DQEYMECFSA-N
XLogP4.71
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide (CID 130449063) is trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is Cc1noc([C@H]2C[C@@H]2C(=O)NCc2ccc(-c3cccc(OC(F)(F)F)c3)c3c2CN(Cc2cnccn2)CC3)n1.
What is the InChIKey of trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is SHPXSFFCWGHBQD-DQEYMECFSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-17-36-28(41-37-17)25-12-24(25)27(39)35-13-19-5-6-22(18-3-2-4-21(11-18)40-29(30,31)32)23-7-10-38(16-26(19)23)15-20-14-33-8-9-34-20/h2-6,8-9,11,14,24-25H,7,10,12-13,15-16H2,1H3,(H,35,39)/t24-,25-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 564.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[2-(pyrazin-2-ylmethyl)-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 130449063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).