[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C22H25F2N5O3 — CID 55637957

IUPAC[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C22H25F2N5O3/c23-21(24)32-18-7-2-1-6-17(18)20(31)29-10-3-5-16(15-29)19(30)27-11-13-28(14-12-27)22-25-8-4-9-26-22/h1-2,4,6-9,16,21H,3,5,10-15H2
InChIKeyBKVALMPTMFRDTI-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.28
Rot. Bonds5

About [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 55637957) has the molecular formula C22H25F2N5O3 and a molecular weight of 445.47 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID55637957
Molecular FormulaC22H25F2N5O3
Molecular Weight445.47 g/mol
Exact Mass445.19
IUPAC Name[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C22H25F2N5O3/c23-21(24)32-18-7-2-1-6-17(18)20(31)29-10-3-5-16(15-29)19(30)27-11-13-28(14-12-27)22-25-8-4-9-26-22/h1-2,4,6-9,16,21H,3,5,10-15H2
InChIKeyBKVALMPTMFRDTI-UHFFFAOYSA-N
XLogP2.28
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 55638637
[(3R)-3-aminopyrrolidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone
CID 119409468
1-[3-[4-[2-(difluoromethoxy)benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 55608451
N-[1-[1-[2-(difluoromethoxy)benzoyl]piperidine-3-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46480263
[2-(aminomethyl)piperidin-1-yl]-[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]methanone;hydrochloride
CID 119466370
1-[2-(difluoromethoxy)benzoyl]-N-methoxypiperidine-3-carboxamide
CID 46416186
[(3S)-1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 52693027
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648790
1-[1-[2-(difluoromethoxy)benzoyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167880
1-[2-(difluoromethoxy)benzoyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55637901

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 55637957) is [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccccc1OC(F)F)N1CCCC(C(=O)N2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is BKVALMPTMFRDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O3/c23-21(24)32-18-7-2-1-6-17(18)20(31)29-10-3-5-16(15-29)19(30)27-11-13-28(14-12-27)22-25-8-4-9-26-22/h1-2,4,6-9,16,21H,3,5,10-15H2.
What are the key properties of [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 445.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)benzoyl]piperidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 55637957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).