tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

C33H39F3N4O6S — CID 68842220

IUPACtert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3cc(OC(F)(F)F)c(-c4ccccc4)cc3NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C33H39F3N4O6S/c1-5-19-47(43,44)40-17-15-39(16-18-40)22-23-11-13-25(14-12-23)37-30(41)27-21-29(45-33(34,35)36)26(24-9-7-6-8-10-24)20-28(27)38-31(42)46-32(2,3)4/h6-14,20-21H,5,15-19,22H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyYRTZFXGXRRTPSG-UHFFFAOYSA-N
MW676.76 g/mol
LogP6.71
Rot. Bonds10

About tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate

tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (PubChem CID 68842220) has the molecular formula C33H39F3N4O6S and a molecular weight of 676.76 g/mol. Its IUPAC name is tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
PubChem CID68842220
Molecular FormulaC33H39F3N4O6S
Molecular Weight676.76 g/mol
Exact Mass676.25
IUPAC Nametert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3cc(OC(F)(F)F)c(-c4ccccc4)cc3NC(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C33H39F3N4O6S/c1-5-19-47(43,44)40-17-15-39(16-18-40)22-23-11-13-25(14-12-23)37-30(41)27-21-29(45-33(34,35)36)26(24-9-7-6-8-10-24)20-28(27)38-31(42)46-32(2,3)4/h6-14,20-21H,5,15-19,22H2,1-4H3,(H,37,41)(H,38,42)
InChIKeyYRTZFXGXRRTPSG-UHFFFAOYSA-N
XLogP6.71
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate with MolForge

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Related Compounds

4-[5-(cyclopropanecarbonylamino)-2-(trifluoromethoxy)phenyl]-N-[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]benzamide
CID 57339445
tert-butyl 4-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]piperazine-1-carboxylate
CID 122546539
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-[(4-tert-butylphenyl)methyl]-4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 3548702
1-[(4-bromophenyl)methyl]-4-propylsulfonylpiperazine;oxalic acid
CID 2902415
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-phenyl-5-(trifluoromethyl)benzamide
CID 160823841
4-[(4-benzylsulfonylpiperazin-1-yl)methyl]-N-phenylbenzamide
CID 38817450
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(3-methylphenyl)benzamide
CID 43919042
oxalic acid;1-propylsulfonyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 653633
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 43921389
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
CID 770674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate (CID 68842220) is tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is CCCS(=O)(=O)N1CCN(Cc2ccc(NC(=O)c3cc(OC(F)(F)F)c(-c4ccccc4)cc3NC(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?
The InChIKey is YRTZFXGXRRTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O6S/c1-5-19-47(43,44)40-17-15-39(16-18-40)22-23-11-13-25(14-12-23)37-30(41)27-21-29(45-33(34,35)36)26(24-9-7-6-8-10-24)20-28(27)38-31(42)46-32(2,3)4/h6-14,20-21H,5,15-19,22H2,1-4H3,(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate?
tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate has a molecular weight of 676.76 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-phenyl-2-[[4-[(4-propylsulfonylpiperazin-1-yl)methyl]phenyl]carbamoyl]-4-(trifluoromethoxy)phenyl]carbamate is sourced from PubChem (CID 68842220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).