tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate

C25H31F4N3O4 — CID 171636550

IUPACtert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(CC(=O)N3CCO[C@@H](C(F)(F)F)C3)c3cccc(F)c23)CC1
InChIInChI=1S/C25H31F4N3O4/c1-24(2,3)36-23(34)30-9-7-16(8-10-30)17-13-32(19-6-4-5-18(26)22(17)19)15-21(33)31-11-12-35-20(14-31)25(27,28)29/h4-6,13,16,20H,7-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyIRECHURDDQQTSC-HXUWFJFHSA-N
MW513.53 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate (PubChem CID 171636550) has the molecular formula C25H31F4N3O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate
PubChem CID171636550
Molecular FormulaC25H31F4N3O4
Molecular Weight513.53 g/mol
Exact Mass513.23
IUPAC Nametert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cn(CC(=O)N3CCO[C@@H](C(F)(F)F)C3)c3cccc(F)c23)CC1
InChIInChI=1S/C25H31F4N3O4/c1-24(2,3)36-23(34)30-9-7-16(8-10-30)17-13-32(19-6-4-5-18(26)22(17)19)15-21(33)31-11-12-35-20(14-31)25(27,28)29/h4-6,13,16,20H,7-12,14-15H2,1-3H3/t20-/m1/s1
InChIKeyIRECHURDDQQTSC-HXUWFJFHSA-N
XLogP4.68
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 53485826
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CID 110609370
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
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CID 59327647
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CID 90028532
tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
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CID 118550893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate (CID 171636550) is tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cn(CC(=O)N3CCO[C@@H](C(F)(F)F)C3)c3cccc(F)c23)CC1.
What is the InChIKey of tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate?
The InChIKey is IRECHURDDQQTSC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31F4N3O4/c1-24(2,3)36-23(34)30-9-7-16(8-10-30)17-13-32(19-6-4-5-18(26)22(17)19)15-21(33)31-11-12-35-20(14-31)25(27,28)29/h4-6,13,16,20H,7-12,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-1-[2-oxo-2-[(2R)-2-(trifluoromethyl)morpholin-4-yl]ethyl]indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 171636550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).