N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

C30H39F3N4O3 — CID 23536841

IUPACN-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39)
InChIKeyJLKFQJAEPTYPKQ-UHFFFAOYSA-N
MW560.66 g/mol
LogP5.43
Rot. Bonds5

About N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide

N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 23536841) has the molecular formula C30H39F3N4O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID23536841
Molecular FormulaC30H39F3N4O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC NameN-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39)
InChIKeyJLKFQJAEPTYPKQ-UHFFFAOYSA-N
XLogP5.43
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide with MolForge

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Related Compounds

[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-methoxy-phenyl)-ethyl]-[2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 44401089
1-[1-[2-(Dimethylamino)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 163778154
2-[4-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methylcarbamoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 168288167
1-[(4-Fluorophenyl)methyl]-3-(1-methylpiperidin-4-yl)-1-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 69406773
US9815796, Example 455
CID 139268378
US9815796, Example 457
CID 139268380
US9815796, Example 463
CID 139268386
US9815796, Example 464
CID 139268387
US9815796, Example 466
CID 139268389
US9815796, Example 467
CID 139268390
US9815796, Example 473
CID 139268396
US9815796, Example 506
CID 139268429

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide (CID 23536841) is N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is CC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is JLKFQJAEPTYPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N4O3/c1-21(38)35-16-14-24(15-17-35)34-28(39)37-19-18-36(20-26(37)29(2,3)4)27(22-8-6-5-7-9-22)23-10-12-25(13-11-23)40-30(31,32)33/h5-13,24,26-27H,14-20H2,1-4H3,(H,34,39).
What are the key properties of N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide?
N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 23536841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).