tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

C28H36FN3O4 — CID 165118355

IUPACtert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESC/C=C(\CC)c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC
InChIInChI=1S/C28H36FN3O4/c1-7-19(8-2)22-11-10-21(18-25(22)35-6)30-26(33)20-9-12-24(23(29)17-20)31-13-15-32(16-14-31)27(34)36-28(3,4)5/h7,9-12,17-18H,8,13-16H2,1-6H3,(H,30,33)/b19-7+
InChIKeyVGAHHGCRBOOUMI-FBCYGCLPSA-N
MW497.61 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (PubChem CID 165118355) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
PubChem CID165118355
Molecular FormulaC28H36FN3O4
Molecular Weight497.61 g/mol
Exact Mass497.27
IUPAC Nametert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate
SMILESC/C=C(\CC)c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC
InChIInChI=1S/C28H36FN3O4/c1-7-19(8-2)22-11-10-21(18-25(22)35-6)30-26(33)20-9-12-24(23(29)17-20)31-13-15-32(16-14-31)27(34)36-28(3,4)5/h7,9-12,17-18H,8,13-16H2,1-6H3,(H,30,33)/b19-7+
InChIKeyVGAHHGCRBOOUMI-FBCYGCLPSA-N
XLogP5.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

CID 165119035
CID 165119035
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate (CID 165118355) is tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is C/C=C(\CC)c1ccc(NC(=O)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OC.
What is the InChIKey of tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
The InChIKey is VGAHHGCRBOOUMI-FBCYGCLPSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-7-19(8-2)22-11-10-21(18-25(22)35-6)30-26(33)20-9-12-24(23(29)17-20)31-13-15-32(16-14-31)27(34)36-28(3,4)5/h7,9-12,17-18H,8,13-16H2,1-6H3,(H,30,33)/b19-7+.
What are the key properties of tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-4-[[3-methoxy-4-[(E)-pent-2-en-3-yl]phenyl]carbamoyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 165118355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).