tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate

C29H43F3N4O5 — CID 67561341

IUPACtert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H43F3N4O5/c1-27(2,3)40-24(37)9-12-33-25(38)22-8-7-21(19-23(22)29(30,31)32)35-17-15-34(16-18-35)20-10-13-36(14-11-20)26(39)41-28(4,5)6/h7-8,19-20H,9-18H2,1-6H3,(H,33,38)
InChIKeyLISXVWLSZALTQB-UHFFFAOYSA-N
MW584.68 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 67561341) has the molecular formula C29H43F3N4O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate
PubChem CID67561341
Molecular FormulaC29H43F3N4O5
Molecular Weight584.68 g/mol
Exact Mass584.32
IUPAC Nametert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H43F3N4O5/c1-27(2,3)40-24(37)9-12-33-25(38)22-8-7-21(19-23(22)29(30,31)32)35-17-15-34(16-18-35)20-10-13-36(14-11-20)26(39)41-28(4,5)6/h7-8,19-20H,9-18H2,1-6H3,(H,33,38)
InChIKeyLISXVWLSZALTQB-UHFFFAOYSA-N
XLogP4.69
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate (CID 67561341) is tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CCNC(=O)c1ccc(N2CCN(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is LISXVWLSZALTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F3N4O5/c1-27(2,3)40-24(37)9-12-33-25(38)22-8-7-21(19-23(22)29(30,31)32)35-17-15-34(16-18-35)20-10-13-36(14-11-20)26(39)41-28(4,5)6/h7-8,19-20H,9-18H2,1-6H3,(H,33,38).
What are the key properties of tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 584.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]carbamoyl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67561341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).