(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone

C20H18F3NO3 — CID 139018594

IUPAC(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccccc1OC(F)(F)F)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)27-18-4-2-1-3-15(18)16-10-17(16)19(26)24-8-7-12-9-14(25)6-5-13(12)11-24/h1-6,9,16-17,25H,7-8,10-11H2
InChIKeyPRDOKZGUHCMQFJ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.98
Rot. Bonds3

About (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone

(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone (PubChem CID 139018594) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
PubChem CID139018594
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccccc1OC(F)(F)F)N1CCc2cc(O)ccc2C1
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)27-18-4-2-1-3-15(18)16-10-17(16)19(26)24-8-7-12-9-14(25)6-5-13(12)11-24/h1-6,9,16-17,25H,7-8,10-11H2
InChIKeyPRDOKZGUHCMQFJ-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 154742389
[(3S)-3-aminopyrrolidin-1-yl]-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 124574239
[(3S)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119934176
[(3R)-3-aminopyrrolidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119409603
(3-aminopiperidin-1-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119377556
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone;hydrochloride
CID 119621945
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone
CID 119644550
3-[(3S)-1-[(1S,2R)-2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]piperidin-3-yl]propanoic acid
CID 125149881
2-(7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 54876371
cis-(1R,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260178
trans-(1S,2S)-N-(1,2,4-triazol-4-yl)-2-[2-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 97260176
(3aS,7aS)-2-[2-[2-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628919

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The IUPAC name of (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone (CID 139018594) is (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone.
What is the SMILES notation for (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The canonical SMILES for (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone is O=C(C1CC1c1ccccc1OC(F)(F)F)N1CCc2cc(O)ccc2C1.
What is the InChIKey of (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
The InChIKey is PRDOKZGUHCMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)27-18-4-2-1-3-15(18)16-10-17(16)19(26)24-8-7-12-9-14(25)6-5-13(12)11-24/h1-6,9,16-17,25H,7-8,10-11H2.
What are the key properties of (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone?
(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone has a molecular weight of 377.36 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 139018594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).