butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate

C34H43Cl2N3O4 — CID 67522818

IUPACbutyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCCCC5)C4=O)c(Cl)c3)cc2)CC1
InChIInChI=1S/C34H43Cl2N3O4/c1-2-3-19-43-34(42)37-27-14-16-38(17-15-27)32(40)24-11-9-23(10-12-24)26-21-30(35)29(31(36)22-26)20-25-13-18-39(33(25)41)28-7-5-4-6-8-28/h9-12,21-22,25,27-28H,2-8,13-20H2,1H3,(H,37,42)
InChIKeyAWOMZDORXRZIBV-UHFFFAOYSA-N
MW628.64 g/mol
LogP7.51
Rot. Bonds9

About butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate

butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate (PubChem CID 67522818) has the molecular formula C34H43Cl2N3O4 and a molecular weight of 628.64 g/mol. Its IUPAC name is butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
PubChem CID67522818
Molecular FormulaC34H43Cl2N3O4
Molecular Weight628.64 g/mol
Exact Mass627.26
IUPAC Namebutyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate
SMILESCCCCOC(=O)NC1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCCCC5)C4=O)c(Cl)c3)cc2)CC1
InChIInChI=1S/C34H43Cl2N3O4/c1-2-3-19-43-34(42)37-27-14-16-38(17-15-27)32(40)24-11-9-23(10-12-24)26-21-30(35)29(31(36)22-26)20-25-13-18-39(33(25)41)28-7-5-4-6-8-28/h9-12,21-22,25,27-28H,2-8,13-20H2,1H3,(H,37,42)
InChIKeyAWOMZDORXRZIBV-UHFFFAOYSA-N
XLogP7.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.64
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylate
CID 67522807
4-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperazine-1-carboxylic acid
CID 69088248
butyl N-[1-(4-fluorobenzoyl)piperidin-4-yl]carbamate
CID 108563672
1-cyclohexyl-3-[[2,6-dichloro-4-(4-methylphenyl)phenyl]methyl]pyrrolidin-2-one
CID 143568177
3-[[4-[4-(4-tert-butylpiperazine-1-carbonyl)phenyl]-2,6-dichlorophenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 66621866
3-[[2,6-dichloro-4-[4-(1-oxo-1,4-thiazinane-4-carbonyl)phenyl]phenyl]methyl]-1-(4-hydroxycyclohexyl)pyrrolidin-2-one
CID 143568193
3-[[2,6-dichloro-4-[4-[4-(trifluoromethyl)piperidine-1-carbonyl]phenyl]phenyl]methyl]-1-(4,4-difluorocyclohexyl)pyrrolidin-2-one
CID 73407558
2-[[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 143568172
methyl 4-[3,5-dichloro-4-[[(3R)-1-(4-methoxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoate
CID 66621789
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
4-[3,5-dichloro-4-[[(3R)-1-(4-hydroxycyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 66621745
4-[(3R)-3-[[2,6-dichloro-4-(4-fluorophenyl)phenyl]methyl]-2-oxopyrrolidin-1-yl]-N-methylpiperidine-1-carboxamide
CID 24852107

Frequently Asked Questions

What is the IUPAC name of butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate (CID 67522818) is butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate is CCCCOC(=O)NC1CCN(C(=O)c2ccc(-c3cc(Cl)c(CC4CCN(C5CCCCC5)C4=O)c(Cl)c3)cc2)CC1.
What is the InChIKey of butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate?
The InChIKey is AWOMZDORXRZIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N3O4/c1-2-3-19-43-34(42)37-27-14-16-38(17-15-27)32(40)24-11-9-23(10-12-24)26-21-30(35)29(31(36)22-26)20-25-13-18-39(33(25)41)28-7-5-4-6-8-28/h9-12,21-22,25,27-28H,2-8,13-20H2,1H3,(H,37,42).
What are the key properties of butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate?
butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate has a molecular weight of 628.64 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[1-[4-[3,5-dichloro-4-[(1-cyclohexyl-2-oxopyrrolidin-3-yl)methyl]phenyl]benzoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67522818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).