trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C30H29F3N2O4 — CID 130449074

IUPACtrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)C(O)C(F)(F)F)C3)c1
InChIInChI=1S/C30H29F3N2O4/c1-39-21-9-5-8-19(14-21)22-11-10-20(16-34-28(37)25-15-24(25)18-6-3-2-4-7-18)26-17-35(13-12-23(22)26)29(38)27(36)30(31,32)33/h2-11,14,24-25,27,36H,12-13,15-17H2,1H3,(H,34,37)/t24-,25+,27?/m1/s1
InChIKeyFUPURWFEBREYBT-SDVJBAMBSA-N
MW538.57 g/mol
LogP4.59
Rot. Bonds7

About trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 130449074) has the molecular formula C30H29F3N2O4 and a molecular weight of 538.57 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID130449074
Molecular FormulaC30H29F3N2O4
Molecular Weight538.57 g/mol
Exact Mass538.21
IUPAC Nametrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)C(O)C(F)(F)F)C3)c1
InChIInChI=1S/C30H29F3N2O4/c1-39-21-9-5-8-19(14-21)22-11-10-20(16-34-28(37)25-15-24(25)18-6-3-2-4-7-18)26-17-35(13-12-23(22)26)29(38)27(36)30(31,32)33/h2-11,14,24-25,27,36H,12-13,15-17H2,1H3,(H,34,37)/t24-,25+,27?/m1/s1
InChIKeyFUPURWFEBREYBT-SDVJBAMBSA-N
XLogP4.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 130449074) is trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(C(=O)C(O)C(F)(F)F)C3)c1.
What is the InChIKey of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is FUPURWFEBREYBT-SDVJBAMBSA-N. The full InChI is InChI=1S/C30H29F3N2O4/c1-39-21-9-5-8-19(14-21)22-11-10-20(16-34-28(37)25-15-24(25)18-6-3-2-4-7-18)26-17-35(13-12-23(22)26)29(38)27(36)30(31,32)33/h2-11,14,24-25,27,36H,12-13,15-17H2,1H3,(H,34,37)/t24-,25+,27?/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-(3,3,3-trifluoro-2-hydroxypropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 130449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).