3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

C32H41Cl2N3O3 — CID 66621866

IUPAC3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCC(O)CC5)C4=O)c(Cl)c3)cc2)CC1
InChIInChI=1S/C32H41Cl2N3O3/c1-32(2,3)36-16-14-35(15-17-36)30(39)22-6-4-21(5-7-22)24-19-28(33)27(29(34)20-24)18-23-12-13-37(31(23)40)25-8-10-26(38)11-9-25/h4-7,19-20,23,25-26,38H,8-18H2,1-3H3
InChIKeyNABFRYNENPONIX-UHFFFAOYSA-N
MW586.60 g/mol
LogP5.91
Rot. Bonds5

About 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one

3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (PubChem CID 66621866) has the molecular formula C32H41Cl2N3O3 and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
PubChem CID66621866
Molecular FormulaC32H41Cl2N3O3
Molecular Weight586.60 g/mol
Exact Mass585.25
IUPAC Name3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCC(O)CC5)C4=O)c(Cl)c3)cc2)CC1
InChIInChI=1S/C32H41Cl2N3O3/c1-32(2,3)36-16-14-35(15-17-36)30(39)22-6-4-21(5-7-22)24-19-28(33)27(29(34)20-24)18-23-12-13-37(31(23)40)25-8-10-26(38)11-9-25/h4-7,19-20,23,25-26,38H,8-18H2,1-3H3
InChIKeyNABFRYNENPONIX-UHFFFAOYSA-N
XLogP5.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
(3R)-3-[[2,6-dichloro-4-[4-(2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621905
tert-butyl 4-[3-[[2,6-dichloro-4-[4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl]phenyl]methyl]-2-oxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 66671513
butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
(3R)-3-[[2-chloro-6-methyl-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4-fluorocyclohexyl)pyrrolidin-2-one
CID 162554241
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
1-[(1R)-cyclohex-3-en-1-yl]-3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]pyrrolidin-2-one
CID 66621816
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
CID 67522818

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The IUPAC name of 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one (CID 66621866) is 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is CC(C)(C)N1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCC(O)CC5)C4=O)c(Cl)c3)cc2)CC1.
What is the InChIKey of 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
The InChIKey is NABFRYNENPONIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N3O3/c1-32(2,3)36-16-14-35(15-17-36)30(39)22-6-4-21(5-7-22)24-19-28(33)27(29(34)20-24)18-23-12-13-37(31(23)40)25-8-10-26(38)11-9-25/h4-7,19-20,23,25-26,38H,8-18H2,1-3H3.
What are the key properties of 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one?
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one has a molecular weight of 586.60 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one is sourced from PubChem (CID 66621866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).