(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide

C28H37F3N4O2 — CID 70878894

IUPAC(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide
SMILESCC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NC1CCNCC1
InChIInChI=1S/C28H37F3N4O2/c1-27(2,3)24-19-34(17-18-35(24)26(36)33-22-13-15-32-16-14-22)25(20-7-5-4-6-8-20)21-9-11-23(12-10-21)37-28(29,30)31/h4-12,22,24-25,32H,13-19H2,1-3H3,(H,33,36)/t24-,25?/m1/s1
InChIKeyKWVJWYVEKZHBTH-IKOFQBKESA-N
MW518.62 g/mol
LogP5.17
Rot. Bonds5

About (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide

(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide (PubChem CID 70878894) has the molecular formula C28H37F3N4O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide
PubChem CID70878894
Molecular FormulaC28H37F3N4O2
Molecular Weight518.62 g/mol
Exact Mass518.29
IUPAC Name(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide
SMILESCC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NC1CCNCC1
InChIInChI=1S/C28H37F3N4O2/c1-27(2,3)24-19-34(17-18-35(24)26(36)33-22-13-15-32-16-14-22)25(20-7-5-4-6-8-20)21-9-11-23(12-10-21)37-28(29,30)31/h4-12,22,24-25,32H,13-19H2,1-3H3,(H,33,36)/t24-,25?/m1/s1
InChIKeyKWVJWYVEKZHBTH-IKOFQBKESA-N
XLogP5.17
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

Pimavanserin
CID 10071196
1-[(4-Fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea;hydrochloride
CID 68910730
[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 463
CID 139268386
US9815796, Example 464
CID 139268387
US9815796, Example 467
CID 139268390
US9815796, Example 473
CID 139268396
US9815796, Example 506
CID 139268429

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The IUPAC name of (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide (CID 70878894) is (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide is CC(C)(C)[C@H]1CN(C(c2ccccc2)c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NC1CCNCC1.
What is the InChIKey of (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide?
The InChIKey is KWVJWYVEKZHBTH-IKOFQBKESA-N. The full InChI is InChI=1S/C28H37F3N4O2/c1-27(2,3)24-19-34(17-18-35(24)26(36)33-22-13-15-32-16-14-22)25(20-7-5-4-6-8-20)21-9-11-23(12-10-21)37-28(29,30)31/h4-12,22,24-25,32H,13-19H2,1-3H3,(H,33,36)/t24-,25?/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide?
(2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-N-piperidin-4-ylpiperazine-1-carboxamide is sourced from PubChem (CID 70878894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).