tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C33H45F3N4O4 — CID 23536847

IUPACtert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41)
InChIKeyMKEIRULFLRWRAL-UHFFFAOYSA-N
MW618.74 g/mol
LogP6.82
Rot. Bonds5

About tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 23536847) has the molecular formula C33H45F3N4O4 and a molecular weight of 618.74 g/mol. Its IUPAC name is tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID23536847
Molecular FormulaC33H45F3N4O4
Molecular Weight618.74 g/mol
Exact Mass618.34
IUPAC Nametert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1
InChIInChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41)
InChIKeyMKEIRULFLRWRAL-UHFFFAOYSA-N
XLogP6.82
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 10030706
2-(1-acetylpiperidin-4-yl)-1-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 20794644
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
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
(2S)-2-tert-butyl-4-[(4-tert-butylphenyl)-phenylmethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 71040753
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
(2S)-N-(1-acetylpiperidin-4-yl)-2-tert-butyl-4-[(4-methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 70878924
tert-butyl 4-[2-[(2S)-2-tert-butyl-4-[(R)-(4-methylsulfanylphenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 159326700
5-[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-3-[2-(methylamino)ethyl]-5-oxopentanamide
CID 142219993
2-(1-acetylpiperidin-4-yl)-1-[2-fluoro-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 142220126
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71058768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 23536847) is tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)N2CCN(C(c3ccccc3)c3ccc(OC(F)(F)F)cc3)CC2C(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MKEIRULFLRWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45F3N4O4/c1-31(2,3)27-22-39(28(23-10-8-7-9-11-23)24-12-14-26(15-13-24)43-33(34,35)36)20-21-40(27)29(41)37-25-16-18-38(19-17-25)30(42)44-32(4,5)6/h7-15,25,27-28H,16-22H2,1-6H3,(H,37,41).
What are the key properties of tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-tert-butyl-4-[phenyl-[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23536847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).