methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

C21H27F3N2O3 — CID 58784530

IUPACmethyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](N)C1)C2
InChIInChI=1S/C21H27F3N2O3/c1-12(2)20(6-4-15(25)10-20)19(28)26-7-5-16-13(11-26)8-14(21(22,23)24)9-17(16)18(27)29-3/h8-9,12,15H,4-7,10-11,25H2,1-3H3/t15-,20+/m1/s1
InChIKeyIRCHKGQKLSYRFI-QRWLVFNGSA-N
MW412.45 g/mol
LogP3.53
Rot. Bonds3

About methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 58784530) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID58784530
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Namemethyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](N)C1)C2
InChIInChI=1S/C21H27F3N2O3/c1-12(2)20(6-4-15(25)10-20)19(28)26-7-5-16-13(11-26)8-14(21(22,23)24)9-17(16)18(27)29-3/h8-9,12,15H,4-7,10-11,25H2,1-3H3/t15-,20+/m1/s1
InChIKeyIRCHKGQKLSYRFI-QRWLVFNGSA-N
XLogP3.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 58784530) is methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is COC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)[C@@]1(C(C)C)CC[C@@H](N)C1)C2.
What is the InChIKey of methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is IRCHKGQKLSYRFI-QRWLVFNGSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-12(2)20(6-4-15(25)10-20)19(28)26-7-5-16-13(11-26)8-14(21(22,23)24)9-17(16)18(27)29-3/h8-9,12,15H,4-7,10-11,25H2,1-3H3/t15-,20+/m1/s1.
What are the key properties of methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 58784530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).