[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

C31H30ClN3O3 — CID 18950560

IUPAC[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccn2)cc1
InChIInChI=1S/C31H30ClN3O3/c1-37-25-11-7-22(8-12-25)30(23-9-13-26(38-2)14-10-23)28-21-24(15-16-33-28)31(36)35-19-17-34(18-20-35)29-6-4-3-5-27(29)32/h3-16,21,30H,17-20H2,1-2H3
InChIKeyXSJISUOKSFVIPZ-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.89
Rot. Bonds7

About [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone

[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 18950560) has the molecular formula C31H30ClN3O3 and a molecular weight of 528.05 g/mol. Its IUPAC name is [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
PubChem CID18950560
Molecular FormulaC31H30ClN3O3
Molecular Weight528.05 g/mol
Exact Mass527.20
IUPAC Name[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(c2ccc(OC)cc2)c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccn2)cc1
InChIInChI=1S/C31H30ClN3O3/c1-37-25-11-7-22(8-12-25)30(23-9-13-26(38-2)14-10-23)28-21-24(15-16-33-28)31(36)35-19-17-34(18-20-35)29-6-4-3-5-27(29)32/h3-16,21,30H,17-20H2,1-2H3
InChIKeyXSJISUOKSFVIPZ-UHFFFAOYSA-N
XLogP5.89
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 18950554
(3-chloro-4,5-dimethoxyphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 9082279
[4-(2,6-dichlorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113080416
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
(4-methoxyphenyl)-(4-quinolin-8-ylpiperazin-1-yl)methanone
CID 113079735
[4-(2-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]methanone
CID 42877550
[4-(2-chlorophenyl)piperazin-1-yl]-[3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 3903383
[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 138022254
N-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dimethoxybenzamide
CID 9082532
[4-(2-chlorophenyl)piperazin-1-yl]-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methanone
CID 42270014
(3,5-dichloro-4-methoxyphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 9034132
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292

Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone (CID 18950560) is [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is COc1ccc(C(c2ccc(OC)cc2)c2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccn2)cc1.
What is the InChIKey of [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is XSJISUOKSFVIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3/c1-37-25-11-7-22(8-12-25)30(23-9-13-26(38-2)14-10-23)28-21-24(15-16-33-28)31(36)35-19-17-34(18-20-35)29-6-4-3-5-27(29)32/h3-16,21,30H,17-20H2,1-2H3.
What are the key properties of [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone?
[2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 528.05 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-methoxyphenyl)methyl]-4-pyridinyl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18950560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).