[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C23H22F2N4O3 — CID 56537246

IUPAC[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1OC(F)F
InChIInChI=1S/C23H22F2N4O3/c1-31-18-8-7-17(15-19(18)32-23(24)25)22(30)29-13-11-28(12-14-29)20-9-10-26-21(27-20)16-5-3-2-4-6-16/h2-10,15,23H,11-14H2,1H3
InChIKeyQJLVSQDQPNGJPU-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.72
Rot. Bonds6

About [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 56537246) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID56537246
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1OC(F)F
InChIInChI=1S/C23H22F2N4O3/c1-31-18-8-7-17(15-19(18)32-23(24)25)22(30)29-13-11-28(12-14-29)20-9-10-26-21(27-20)16-5-3-2-4-6-16/h2-10,15,23H,11-14H2,1H3
InChIKeyQJLVSQDQPNGJPU-UHFFFAOYSA-N
XLogP3.72
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 46403384
(3,4-dimethoxyphenyl)-[4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone
CID 133329934
[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133334317
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537119
(6-methoxy-1H-indol-2-yl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537116
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]piperazin-1-yl]-N-phenylacetamide
CID 46493465
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-[ethyl(methyl)amino]phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537250
[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-(3-ethoxy-4-methoxyphenyl)methanone
CID 55548437
[4-(difluoromethoxy)-3-methoxyphenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 17461515
(5-chloro-2-fluorophenyl)-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56527948

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 56537246) is [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(c3ccnc(-c4ccccc4)n3)CC2)cc1OC(F)F.
What is the InChIKey of [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is QJLVSQDQPNGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-31-18-8-7-17(15-19(18)32-23(24)25)22(30)29-13-11-28(12-14-29)20-9-10-26-21(27-20)16-5-3-2-4-6-16/h2-10,15,23H,11-14H2,1H3.
What are the key properties of [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 440.45 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-4-methoxyphenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56537246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).