(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).