[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C21H27F3N2O3 — CID 142826940

IUPAC[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1CCC(NC2CCOCC2)C1)N1CCc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)29-19-4-2-14-5-8-26(13-16(14)12-19)20(27)15-1-3-18(11-15)25-17-6-9-28-10-7-17/h2,4,12,15,17-18,25H,1,3,5-11,13H2/t15-,18?/m0/s1
InChIKeyRUGOZPFCVWKHNF-BUSXIPJBSA-N
MW412.45 g/mol
LogP3.41
Rot. Bonds4

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

[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142826940) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID142826940
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C([C@H]1CCC(NC2CCOCC2)C1)N1CCc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C21H27F3N2O3/c22-21(23,24)29-19-4-2-14-5-8-26(13-16(14)12-19)20(27)15-1-3-18(11-15)25-17-6-9-28-10-7-17/h2,4,12,15,17-18,25H,1,3,5-11,13H2/t15-,18?/m0/s1
InChIKeyRUGOZPFCVWKHNF-BUSXIPJBSA-N
XLogP3.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

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
(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142827089
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 130413540
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 143146220
3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
CID 142943070
[(1S,3R)-3-(oxan-4-ylamino)cyclopentyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 129171652

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142826940) is [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C([C@H]1CCC(NC2CCOCC2)C1)N1CCc2ccc(OC(F)(F)F)cc2C1.
What is the InChIKey of [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is RUGOZPFCVWKHNF-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c22-21(23,24)29-19-4-2-14-5-8-26(13-16(14)12-19)20(27)15-1-3-18(11-15)25-17-6-9-28-10-7-17/h2,4,12,15,17-18,25H,1,3,5-11,13H2/t15-,18?/m0/s1.
What are the key properties of [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 412.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142826940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).