2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate

C25H27F2N3O2 — CID 15950150

IUPAC2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3
InChIKeyFPSLYXUXYKUJNB-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.75
Rot. Bonds5

About 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate

2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate (PubChem CID 15950150) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
PubChem CID15950150
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1
InChIInChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3
InChIKeyFPSLYXUXYKUJNB-UHFFFAOYSA-N
XLogP5.75
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-Methyl-piperazin-1-yl)-phenanthridine
CID 9993659
4-Phenanthridin-6-ylmorpholine
CID 823944
propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-(dimethylamino)-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
CID 70693768
Ethyl 4-(4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 3744606
Ethyl 4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 2950708
(3R,4R)-1-quinolin-2-yl-4-(2,4,5-trifluorophenyl)piperidin-3-amine;2,2,2-trifluoroacetic acid
CID 49797236
N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 162673782
4-(7-Methyl-2-phenyl-[1,8]naphthyridin-4-yl)-piperazine-1-carboxylic acid ethyl ester
CID 10643254
3-(2-Morpholino-3-phenylquinolin-4-yl)oxazolidin-2-one
CID 24747782
6-Methyl-3-(2-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360628
6-Methyl-3-(4-methylphenyl)-1-(4-methylpiperazin-1-yl)isoquinoline
CID 44360629
1-(4-Ethylpiperazin-1-yl)-6-methyl-3-(4-methylphenyl)isoquinoline;hydrochloride
CID 45262205

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate (CID 15950150) is 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(c2nc(-c3ccccc3C(F)F)cc3ccccc23)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
The InChIKey is FPSLYXUXYKUJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-17(2)16-32-25(31)30-13-11-29(12-14-30)24-19-8-4-3-7-18(19)15-22(28-24)20-9-5-6-10-21(20)23(26)27/h3-10,15,17,23H,11-14,16H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[2-(difluoromethyl)phenyl]isoquinolin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 15950150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).