tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C35H48F3N3O4 — CID 71058801

IUPACtert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C35H48F3N3O4/c1-33(2,3)29-23-40(20-21-41(29)30(42)22-25-16-18-39(19-17-25)32(43)45-34(4,5)6)31(26-10-8-7-9-11-26)27-12-14-28(15-13-27)44-24-35(36,37)38/h7-15,25,29,31H,16-24H2,1-6H3/t29-,31?/m1/s1
InChIKeyLVHFRQLYELBJRP-FDOABKJOSA-N
MW631.78 g/mol
LogP7.31
Rot. Bonds7

About tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71058801) has the molecular formula C35H48F3N3O4 and a molecular weight of 631.78 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID71058801
Molecular FormulaC35H48F3N3O4
Molecular Weight631.78 g/mol
Exact Mass631.36
IUPAC Nametert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/C35H48F3N3O4/c1-33(2,3)29-23-40(20-21-41(29)30(42)22-25-16-18-39(19-17-25)32(43)45-34(4,5)6)31(26-10-8-7-9-11-26)27-12-14-28(15-13-27)44-24-35(36,37)38/h7-15,25,29,31H,16-24H2,1-6H3/t29-,31?/m1/s1
InChIKeyLVHFRQLYELBJRP-FDOABKJOSA-N
XLogP7.31
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71058914
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
tert-butyl 4-[2-oxo-2-[(2S)-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]-2-propan-2-ylpiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 58591083
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 20794645
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220141
CID 152846379
CID 152846379
tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
CID 23536847
4-[2-[2-tert-butyl-4-[phenyl-[4-(trifluoromethylsulfonylamino)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 20794826
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[[5-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-phenylmethyl]piperazin-1-yl]ethanone
CID 142219796
2-(1-acetylpiperidin-4-yl)-1-[(2S)-2-tert-butyl-4-[(3-ethoxy-4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 142220236
4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
CID 10230784
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[(3-fluoro-4-propan-2-yloxyphenyl)-phenylmethyl]piperazin-1-yl]ethanone
CID 20794437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71058801) is tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCN(C(c3ccccc3)c3ccc(OCC(F)(F)F)cc3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is LVHFRQLYELBJRP-FDOABKJOSA-N. The full InChI is InChI=1S/C35H48F3N3O4/c1-33(2,3)29-23-40(20-21-41(29)30(42)22-25-16-18-39(19-17-25)32(43)45-34(4,5)6)31(26-10-8-7-9-11-26)27-12-14-28(15-13-27)44-24-35(36,37)38/h7-15,25,29,31H,16-24H2,1-6H3/t29-,31?/m1/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 631.78 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[phenyl-[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71058801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).