tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate

C26H38F3N3O5 — CID 11752884

IUPACtert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)[C@H](C)N(C(=O)CNC1(C)CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3N3O5/c1-17(19-8-10-20(11-9-19)26(27,28)29)32(18(2)22(34)36-7)21(33)16-30-25(6)12-14-31(15-13-25)23(35)37-24(3,4)5/h8-11,17-18,30H,12-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyAEAJDSFHOKVWNC-ROUUACIJSA-N
MW529.60 g/mol
LogP4.54
Rot. Bonds7

About tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate (PubChem CID 11752884) has the molecular formula C26H38F3N3O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate
PubChem CID11752884
Molecular FormulaC26H38F3N3O5
Molecular Weight529.60 g/mol
Exact Mass529.28
IUPAC Nametert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate
SMILESCOC(=O)[C@H](C)N(C(=O)CNC1(C)CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H38F3N3O5/c1-17(19-8-10-20(11-9-19)26(27,28)29)32(18(2)22(34)36-7)21(33)16-30-25(6)12-14-31(15-13-25)23(35)37-24(3,4)5/h8-11,17-18,30H,12-16H2,1-7H3/t17-,18-/m0/s1
InChIKeyAEAJDSFHOKVWNC-ROUUACIJSA-N
XLogP4.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate (CID 11752884) is tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate is COC(=O)[C@H](C)N(C(=O)CNC1(C)CCN(C(=O)OC(C)(C)C)CC1)[C@@H](C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is AEAJDSFHOKVWNC-ROUUACIJSA-N. The full InChI is InChI=1S/C26H38F3N3O5/c1-17(19-8-10-20(11-9-19)26(27,28)29)32(18(2)22(34)36-7)21(33)16-30-25(6)12-14-31(15-13-25)23(35)37-24(3,4)5/h8-11,17-18,30H,12-16H2,1-7H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 529.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(2S)-1-methoxy-1-oxopropan-2-yl]-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-oxoethyl]amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 11752884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).