methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

C21H27F3N2O3 — CID 142826873

IUPACmethyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)C2(C(C)C)CCC(N)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N2O3/c1-12(2)20(7-6-15(25)9-20)19(28)26-10-13-8-14(21(22,23)24)4-5-16(13)17(11-26)18(27)29-3/h4-5,8,12,15,17H,6-7,9-11,25H2,1-3H3
InChIKeyNHIFLTBHQQKOKG-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.46
Rot. Bonds3

About methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate

methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (PubChem CID 142826873) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
PubChem CID142826873
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Namemethyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1CN(C(=O)C2(C(C)C)CCC(N)C2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H27F3N2O3/c1-12(2)20(7-6-15(25)9-20)19(28)26-10-13-8-14(21(22,23)24)4-5-16(13)17(11-26)18(27)29-3/h4-5,8,12,15,17H,6-7,9-11,25H2,1-3H3
InChIKeyNHIFLTBHQQKOKG-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 58784530
methyl 1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]pyrrolidine-3-carboxylate
CID 24985009
2,2,2-trifluoro-N-[(1R,3S)-3-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-(oxan-4-yl)acetamide
CID 58629619
1-[(4R)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one;1-[(4S)-2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-4-yl]imidazolidin-2-one
CID 159319266
[(1S,3R)-1-[(1R)-1-hydroxyethyl]-3-(oxan-4-ylamino)cyclopentyl]-[4-methyl-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71069535
tert-butyl N-[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]carbamate
CID 58784552
[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[4-(hydroxymethyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4R)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone;[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone;4-methyloxane;methyl 2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate;2-[(1S,3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 157304850
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 59703274
[(1S,3R)-3-[(3-methoxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58784550
2-[1-[3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]piperidin-4-yl]acetic acid
CID 24985012
[(1S,3R)-3-amino-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;tert-butyl N-[(1R,3S)-3-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-propan-2-ylcyclopentyl]carbamate
CID 161268159
2-[(1S,3R)-3-[[(3R,4R)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-1,3-dihydroisoquinolin-4-one
CID 142827000

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate (CID 142826873) is methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is COC(=O)C1CN(C(=O)C2(C(C)C)CCC(N)C2)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
The InChIKey is NHIFLTBHQQKOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-12(2)20(7-6-15(25)9-20)19(28)26-10-13-8-14(21(22,23)24)4-5-16(13)17(11-26)18(27)29-3/h4-5,8,12,15,17H,6-7,9-11,25H2,1-3H3.
What are the key properties of methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate?
methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-amino-1-propan-2-ylcyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-4-carboxylate is sourced from PubChem (CID 142826873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).