[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

C38H42ClN3O3 — CID 24965922

IUPAC[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3)C2)cc1
InChIInChI=1S/C38H42ClN3O3/c1-44-35-15-9-32(10-16-35)38(33-11-17-36(45-2)18-12-33)19-4-20-41(28-38)27-30-5-3-6-31(25-30)37(43)42-23-21-40(22-24-42)26-29-7-13-34(39)14-8-29/h3,5-18,25H,4,19-24,26-28H2,1-2H3
InChIKeyRAUYVDDHQUJVKE-UHFFFAOYSA-N
MW624.23 g/mol
LogP6.90
Rot. Bonds9

About [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 24965922) has the molecular formula C38H42ClN3O3 and a molecular weight of 624.23 g/mol. Its IUPAC name is [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID24965922
Molecular FormulaC38H42ClN3O3
Molecular Weight624.23 g/mol
Exact Mass623.29
IUPAC Name[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3)C2)cc1
InChIInChI=1S/C38H42ClN3O3/c1-44-35-15-9-32(10-16-35)38(33-11-17-36(45-2)18-12-33)19-4-20-41(28-38)27-30-5-3-6-31(25-30)37(43)42-23-21-40(22-24-42)26-29-7-13-34(39)14-8-29/h3,5-18,25H,4,19-24,26-28H2,1-2H3
InChIKeyRAUYVDDHQUJVKE-UHFFFAOYSA-N
XLogP6.90
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.23
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 24968768
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(3-methoxyphenyl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 780195
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-methoxyphenyl)methanone;oxalic acid
CID 17366074
[3-[(4-chlorophenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325225
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134001201
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-bromophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325535
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364

Frequently Asked Questions

What is the IUPAC name of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 24965922) is [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is COc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)c3)C2)cc1.
What is the InChIKey of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is RAUYVDDHQUJVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42ClN3O3/c1-44-35-15-9-32(10-16-35)38(33-11-17-36(45-2)18-12-33)19-4-20-41(28-38)27-30-5-3-6-31(25-30)37(43)42-23-21-40(22-24-42)26-29-7-13-34(39)14-8-29/h3,5-18,25H,4,19-24,26-28H2,1-2H3.
What are the key properties of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 624.23 g/mol, XLogP of 6.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 24965922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).