methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C32H35F4N5O6 — CID 127045012

IUPACmethyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F4N5O6/c1-45-31(44)41-28(27(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(42)40-26-16-37-15-25(33)24(26)13-12-23-14-38-22(17-46-23)18-47-30(43)39-19-32(34,35)36/h2-11,15-16,22-23,27-28,38H,12-14,17-19H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,28-/m0/s1
InChIKeyWPLPABVIKBKDDU-JWZKTCGFSA-N
MW661.65 g/mol
LogP4.29
Rot. Bonds12

About methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 127045012) has the molecular formula C32H35F4N5O6 and a molecular weight of 661.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
PubChem CID127045012
Molecular FormulaC32H35F4N5O6
Molecular Weight661.65 g/mol
Exact Mass661.25
IUPAC Namemethyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F4N5O6/c1-45-31(44)41-28(27(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(42)40-26-16-37-15-25(33)24(26)13-12-23-14-38-22(17-46-23)18-47-30(43)39-19-32(34,35)36/h2-11,15-16,22-23,27-28,38H,12-14,17-19H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,28-/m0/s1
InChIKeyWPLPABVIKBKDDU-JWZKTCGFSA-N
XLogP4.29
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.65
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 127045012) is methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
The InChIKey is WPLPABVIKBKDDU-JWZKTCGFSA-N. The full InChI is InChI=1S/C32H35F4N5O6/c1-45-31(44)41-28(27(20-8-4-2-5-9-20)21-10-6-3-7-11-21)29(42)40-26-16-37-15-25(33)24(26)13-12-23-14-38-22(17-46-23)18-47-30(43)39-19-32(34,35)36/h2-11,15-16,22-23,27-28,38H,12-14,17-19H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t22-,23+,28-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?
methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 661.65 g/mol, XLogP of 4.29, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 127045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).