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

C23H31F3N2O3 — CID 142826961

IUPAC[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-2-22(8-5-18(12-22)27-17-6-9-31-10-7-17)21(30)28-13-15-11-16(23(24,25)26)3-4-19(15)20(29)14-28/h3-4,11,17-18,20,27,29H,2,5-10,12-14H2,1H3
InChIKeyULVHPQQHIADBCH-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.80
Rot. Bonds4

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

[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 142826961) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID142826961
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCC1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CCC(NC2CCOCC2)C1
InChIInChI=1S/C23H31F3N2O3/c1-2-22(8-5-18(12-22)27-17-6-9-31-10-7-17)21(30)28-13-15-11-16(23(24,25)26)3-4-19(15)20(29)14-28/h3-4,11,17-18,20,27,29H,2,5-10,12-14H2,1H3
InChIKeyULVHPQQHIADBCH-UHFFFAOYSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
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
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
(3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-(oxan-4-ylamino)cyclopentane-1-carboxamide
CID 58654164
[(3R)-1-methylsulfonyl-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11627025
[4-(aminosulfanylamino)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone;propane
CID 142826926
[(1S)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;2,2,2-trifluoro-1-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 158279913
[1-(cyclopropylmethyl)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-5,6-didehydro-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142977044
[(1S,3R)-3-(oxan-4-ylamino)-1-propylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;trans-benzyl (1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-prop-2-enylcyclopentane-1-carboxylate
CID 160865377
[5-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R)-3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]methanone
CID 142976732
(2S,3'R)-3-methyl-3'-(oxan-4-ylamino)-7-(trifluoromethyl)spiro[3a,9-dihydro-3H-pyrrolo[2,1-b][1,3]benzoxazine-2,1'-cyclopentane]-1-one
CID 71088303
(2S,3'R)-1-methyl-3'-(oxan-4-ylamino)-10-(1,2,4-triazol-4-yl)-7-(trifluoromethyl)spiro[1,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinoline-2,1'-cyclopentane]-3-one
CID 71222231

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 142826961) is [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCC1(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(O)C2)CCC(NC2CCOCC2)C1.
What is the InChIKey of [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is ULVHPQQHIADBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-2-22(8-5-18(12-22)27-17-6-9-31-10-7-17)21(30)28-13-15-11-16(23(24,25)26)3-4-19(15)20(29)14-28/h3-4,11,17-18,20,27,29H,2,5-10,12-14H2,1H3.
What are the key properties of [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 440.51 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-3-(oxan-4-ylamino)cyclopentyl]-[4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 142826961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).