tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

C23H25BrCl2N2O3 — CID 70999265

IUPACtert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25BrCl2N2O3/c1-23(2,3)31-22(30)28-11-10-20(27-21(29)14-4-7-16(24)8-5-14)17(13-28)15-6-9-18(25)19(26)12-15/h4-9,12,17,20H,10-11,13H2,1-3H3,(H,27,29)
InChIKeyMBVAEVCNRNRKET-UHFFFAOYSA-N
MW528.27 g/mol
LogP6.28
Rot. Bonds3

About tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate

tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (PubChem CID 70999265) has the molecular formula C23H25BrCl2N2O3 and a molecular weight of 528.27 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
PubChem CID70999265
Molecular FormulaC23H25BrCl2N2O3
Molecular Weight528.27 g/mol
Exact Mass526.04
IUPAC Nametert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2)C(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25BrCl2N2O3/c1-23(2,3)31-22(30)28-11-10-20(27-21(29)14-4-7-16(24)8-5-14)17(13-28)15-6-9-18(25)19(26)12-15/h4-9,12,17,20H,10-11,13H2,1-3H3,(H,27,29)
InChIKeyMBVAEVCNRNRKET-UHFFFAOYSA-N
XLogP6.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.27
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 91120218
tert-butyl 4-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-(4-bromophenyl)piperidine-1-carboxylate
CID 89176280
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 4-[[3-bromo-5-(trifluoromethyl)benzoyl]amino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 70999284
tert-butyl (3R,4R)-4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 87317898
tert-butyl 4-[(4-bromophenyl)carbamoylamino]-3-(4-methoxyphenyl)piperidine-1-carboxylate
CID 139466484
tert-butyl (3R,4R)-3-(3,4-dichlorophenyl)-4-[(4-methoxybenzoyl)-methylamino]piperidine-1-carboxylate
CID 86631352
N-[1-[2-(1-acetylpiperidin-4-yl)acetyl]-3-(3,4-dichlorophenyl)piperidin-4-yl]-4-(chloromethyl)benzamide
CID 91063172
(3R,4R)-4-(3,4-dichlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441169
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate
CID 91064698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate (CID 70999265) is tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc(Br)cc2)C(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
The InChIKey is MBVAEVCNRNRKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrCl2N2O3/c1-23(2,3)31-22(30)28-11-10-20(27-21(29)14-4-7-16(24)8-5-14)17(13-28)15-6-9-18(25)19(26)12-15/h4-9,12,17,20H,10-11,13H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate has a molecular weight of 528.27 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromobenzoyl)amino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 70999265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).