tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate

C32H35F2N3O4 — CID 158579821

IUPACtert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILES[2H]C([2H])(c1ccccc1)C(NC(=O)c1ccccc1F)C(=O)Cc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H35F2N3O4/c1-32(2,3)41-31(40)37-17-15-36(16-18-37)28-14-13-24(33)20-23(28)21-29(38)27(19-22-9-5-4-6-10-22)35-30(39)25-11-7-8-12-26(25)34/h4-14,20,27H,15-19,21H2,1-3H3,(H,35,39)/i19D2
InChIKeyVLHBGAGDZVPXMT-FKUWIZNHSA-N
MW565.66 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate (PubChem CID 158579821) has the molecular formula C32H35F2N3O4 and a molecular weight of 565.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
PubChem CID158579821
Molecular FormulaC32H35F2N3O4
Molecular Weight565.66 g/mol
Exact Mass565.27
IUPAC Nametert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate
SMILES[2H]C([2H])(c1ccccc1)C(NC(=O)c1ccccc1F)C(=O)Cc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H35F2N3O4/c1-32(2,3)41-31(40)37-17-15-36(16-18-37)28-14-13-24(33)20-23(28)21-29(38)27(19-22-9-5-4-6-10-22)35-30(39)25-11-7-8-12-26(25)34/h4-14,20,27H,15-19,21H2,1-3H3,(H,35,39)/i19D2
InChIKeyVLHBGAGDZVPXMT-FKUWIZNHSA-N
XLogP5.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[4-[2-(4-aminopiperazin-1-yl)-5-fluorophenyl]-3-oxo-1-phenylbutan-2-yl]-2-fluorobenzamide
CID 157371332
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
N-[1-[2-(4-acetyl-1,4-diazepan-1-yl)-5-fluoroanilino]-1-oxo-4-phenylbutan-2-yl]-2-fluorobenzamide
CID 156551082
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl 4-(2-benzyl-4-nitrophenyl)piperazine-1-carboxylate
CID 169178020
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(2,2,2-trifluoroethyl)benzoic acid
CID 174530999
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-[4-[(2,3-dihydroxy-4-oxo-4-phenylmethoxybutyl)amino]-2-fluorophenyl]piperazine-1-carboxylate
CID 56977484
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate (CID 158579821) is tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate is [2H]C([2H])(c1ccccc1)C(NC(=O)c1ccccc1F)C(=O)Cc1cc(F)ccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate?
The InChIKey is VLHBGAGDZVPXMT-FKUWIZNHSA-N. The full InChI is InChI=1S/C32H35F2N3O4/c1-32(2,3)41-31(40)37-17-15-36(16-18-37)28-14-13-24(33)20-23(28)21-29(38)27(19-22-9-5-4-6-10-22)35-30(39)25-11-7-8-12-26(25)34/h4-14,20,27H,15-19,21H2,1-3H3,(H,35,39)/i19D2.
What are the key properties of tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate has a molecular weight of 565.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4,4-dideuterio-3-[(2-fluorobenzoyl)amino]-2-oxo-4-phenylbutyl]-4-fluorophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 158579821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).