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

C32H29F3N4O2 — CID 118928346

IUPACtrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(c2nccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C32H29F3N4O2/c1-41-23-9-5-8-21(16-23)24-11-10-22(18-37-30(40)27-17-26(27)20-6-3-2-4-7-20)28-19-39(15-13-25(24)28)31-36-14-12-29(38-31)32(33,34)35/h2-12,14,16,26-27H,13,15,17-19H2,1H3,(H,37,40)/t26-,27+/m1/s1
InChIKeyFAFIBTXQJSXAKK-SXOMAYOGSA-N
MW558.60 g/mol
LogP6.15
Rot. Bonds7

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

trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118928346) has the molecular formula C32H29F3N4O2 and a molecular weight of 558.60 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118928346
Molecular FormulaC32H29F3N4O2
Molecular Weight558.60 g/mol
Exact Mass558.22
IUPAC Nametrans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESCOc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(c2nccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C32H29F3N4O2/c1-41-23-9-5-8-21(16-23)24-11-10-22(18-37-30(40)27-17-26(27)20-6-3-2-4-7-20)28-19-39(15-13-25(24)28)31-36-14-12-29(38-31)32(33,34)35/h2-12,14,16,26-27H,13,15,17-19H2,1H3,(H,37,40)/t26-,27+/m1/s1
InChIKeyFAFIBTXQJSXAKK-SXOMAYOGSA-N
XLogP6.15
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 118928346) is trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-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-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(c2nccc(C(F)(F)F)n2)C3)c1.
What is the InChIKey of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is FAFIBTXQJSXAKK-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H29F3N4O2/c1-41-23-9-5-8-21(16-23)24-11-10-22(18-37-30(40)27-17-26(27)20-6-3-2-4-7-20)28-19-39(15-13-25(24)28)31-36-14-12-29(38-31)32(33,34)35/h2-12,14,16,26-27H,13,15,17-19H2,1H3,(H,37,40)/t26-,27+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[[5-(3-methoxyphenyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118928346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).