[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H31F3N4O2 — CID 143146220

IUPAC[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCC(NC2CCC(O)(c3ncccn3)CC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)20-4-2-17-8-13-33(16-19(17)14-20)23(34)18-3-5-22(15-18)32-21-6-9-25(35,10-7-21)24-30-11-1-12-31-24/h1-2,4,11-12,14,18,21-22,32,35H,3,5-10,13,15-16H2
InChIKeyDFQABAAOVKEVJE-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.97
Rot. Bonds4

About [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 143146220) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID143146220
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Name[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(C1CCC(NC2CCC(O)(c3ncccn3)CC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C26H31F3N4O2/c27-26(28,29)20-4-2-17-8-13-33(16-19(17)14-20)23(34)18-3-5-22(15-18)32-21-6-9-25(35,10-7-21)24-30-11-1-12-31-24/h1-2,4,11-12,14,18,21-22,32,35H,3,5-10,13,15-16H2
InChIKeyDFQABAAOVKEVJE-UHFFFAOYSA-N
XLogP3.97
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 73027224
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
cyclobutane;[3-(oxan-4-ylamino)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826435
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
[(1S)-3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826940
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
tert-butyl N-[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]carbamate
CID 142826460
ethyl 4-[[3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]cycloheptane-1-carboxylate
CID 142826586
(3-amino-1-pyridin-2-ylcyclopentyl)-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;hydrochloride
CID 162327483

Frequently Asked Questions

What is the IUPAC name of [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 143146220) is [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(C1CCC(NC2CCC(O)(c3ncccn3)CC2)C1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DFQABAAOVKEVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c27-26(28,29)20-4-2-17-8-13-33(16-19(17)14-20)23(34)18-3-5-22(15-18)32-21-6-9-25(35,10-7-21)24-30-11-1-12-31-24/h1-2,4,11-12,14,18,21-22,32,35H,3,5-10,13,15-16H2.
What are the key properties of [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 488.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-hydroxy-4-pyrimidin-2-ylcyclohexyl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 143146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).