2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

C21H21F2N3O3 — CID 78823959

IUPAC2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H21F2N3O3/c1-28-17-6-2-15(3-7-17)19(14-24)25-10-12-26(13-11-25)20(27)16-4-8-18(9-5-16)29-21(22)23/h2-9,19,21H,10-13H2,1H3
InChIKeyCWCFVFVLAQNTRJ-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.32
Rot. Bonds6

About 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (PubChem CID 78823959) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
PubChem CID78823959
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
SMILESCOc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H21F2N3O3/c1-28-17-6-2-15(3-7-17)19(14-24)25-10-12-26(13-11-25)20(27)16-4-8-18(9-5-16)29-21(22)23/h2-9,19,21H,10-13H2,1H3
InChIKeyCWCFVFVLAQNTRJ-UHFFFAOYSA-N
XLogP3.32
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
2-(4-ethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350465
2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetonitrile
CID 110350309
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 110349985
2-[4-[cyano-(4-methoxyphenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 3126730
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
[4-(difluoromethoxy)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 38387477
4-[4-[1-(4-methoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771200
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-[4-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile
CID 78862190

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The IUPAC name of 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile (CID 78823959) is 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is COc1ccc(C(C#N)N2CCN(C(=O)c3ccc(OC(F)F)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
The InChIKey is CWCFVFVLAQNTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-28-17-6-2-15(3-7-17)19(14-24)25-10-12-26(13-11-25)20(27)16-4-8-18(9-5-16)29-21(22)23/h2-9,19,21H,10-13H2,1H3.
What are the key properties of 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile?
2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile has a molecular weight of 401.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile is sourced from PubChem (CID 78823959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).