[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C24H25F3N2O3 — CID 86954588

IUPAC[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)C1CCCN(C(=O)c2ccccc2OC(F)F)C1
InChIInChI=1S/C24H25F3N2O3/c1-15-20-13-18(25)9-8-16(20)10-12-29(15)22(30)17-5-4-11-28(14-17)23(31)19-6-2-3-7-21(19)32-24(26)27/h2-3,6-9,13,15,17,24H,4-5,10-12,14H2,1H3
InChIKeyOQDOWMVXUYQIOT-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.43
Rot. Bonds4

About [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 86954588) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID86954588
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1c2cc(F)ccc2CCN1C(=O)C1CCCN(C(=O)c2ccccc2OC(F)F)C1
InChIInChI=1S/C24H25F3N2O3/c1-15-20-13-18(25)9-8-16(20)10-12-29(15)22(30)17-5-4-11-28(14-17)23(31)19-6-2-3-7-21(19)32-24(26)27/h2-3,6-9,13,15,17,24H,4-5,10-12,14H2,1H3
InChIKeyOQDOWMVXUYQIOT-UHFFFAOYSA-N
XLogP4.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
CID 46434757
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648790
[2-(aminomethyl)piperidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone;hydrochloride
CID 119466370
[(3R)-3-aminopyrrolidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone
CID 119409468
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 55638637
1-[2-(difluoromethoxy)benzoyl]-N-methoxypiperidine-3-carboxamide
CID 46416186
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 55639965
N-[1-[1-[2-(difluoromethoxy)benzoyl]piperidine-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46480263
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55637957
(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-3-yl)methanone
CID 84584149
1-[2-(difluoromethoxy)benzoyl]-N-[2-(3,5-difluorophenyl)ethyl]piperidine-3-carboxamide
CID 60610187
1-[3-[4-[2-(difluoromethoxy)benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 55608451

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 86954588) is [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1c2cc(F)ccc2CCN1C(=O)C1CCCN(C(=O)c2ccccc2OC(F)F)C1.
What is the InChIKey of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is OQDOWMVXUYQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15-20-13-18(25)9-8-16(20)10-12-29(15)22(30)17-5-4-11-28(14-17)23(31)19-6-2-3-7-21(19)32-24(26)27/h2-3,6-9,13,15,17,24H,4-5,10-12,14H2,1H3.
What are the key properties of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 446.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 86954588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).