[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone

C21H28F3N3O2 — CID 142826952

IUPAC[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
SMILESNc1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(NC3CCOCC3)C1)C2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)15-9-14-12-27(6-3-18(14)19(25)11-15)20(28)13-1-2-17(10-13)26-16-4-7-29-8-5-16/h9,11,13,16-17,26H,1-8,10,12,25H2
InChIKeyNQHHAUZTLNQUQV-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.11
Rot. Bonds3

About [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone

[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone (PubChem CID 142826952) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone.

Molecular Properties

Compound Name[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
PubChem CID142826952
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
SMILESNc1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(NC3CCOCC3)C1)C2
InChIInChI=1S/C21H28F3N3O2/c22-21(23,24)15-9-14-12-27(6-3-18(14)19(25)11-15)20(28)13-1-2-17(10-13)26-16-4-7-29-8-5-16/h9,11,13,16-17,26H,1-8,10,12,25H2
InChIKeyNQHHAUZTLNQUQV-UHFFFAOYSA-N
XLogP3.11
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
CID 142943070
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652
[3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;2-methylpropane
CID 143046584
[(1S)-3-[[(4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 143046575
[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142826926
ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate
CID 142826586
[3-[(3-ethoxyoxan-4-yl)amino]cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;propane
CID 142976977

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone?
The IUPAC name of [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone (CID 142826952) is [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone.
What is the SMILES notation for [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone?
The canonical SMILES for [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone is Nc1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(NC3CCOCC3)C1)C2.
What is the InChIKey of [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone?
The InChIKey is NQHHAUZTLNQUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c22-21(23,24)15-9-14-12-27(6-3-18(14)19(25)11-15)20(28)13-1-2-17(10-13)26-16-4-7-29-8-5-16/h9,11,13,16-17,26H,1-8,10,12,25H2.
What are the key properties of [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone?
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone has a molecular weight of 411.47 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone is sourced from PubChem (CID 142826952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).