[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H33F6N5O4 — CID 90279092

IUPAC[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCN(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C31H33F6N5O4/c1-42(29(43)28(38)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19)26-14-39-13-25(34)24(26)11-10-23-12-40-22(15-45-23)16-46-30(44)41-17-31(35,36)37/h2-9,13-14,22-23,27-28,40H,10-12,15-17,38H2,1H3,(H,41,44)/t22-,23+,28-/m0/s1
InChIKeyQABTWFGTNYQKHT-JWZKTCGFSA-N
MW653.62 g/mol
LogP4.20
Rot. Bonds11

About [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90279092) has the molecular formula C31H33F6N5O4 and a molecular weight of 653.62 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90279092
Molecular FormulaC31H33F6N5O4
Molecular Weight653.62 g/mol
Exact Mass653.24
IUPAC Name[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESCN(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C31H33F6N5O4/c1-42(29(43)28(38)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19)26-14-39-13-25(34)24(26)11-10-23-12-40-22(15-45-23)16-46-30(44)41-17-31(35,36)37/h2-9,13-14,22-23,27-28,40H,10-12,15-17,38H2,1H3,(H,41,44)/t22-,23+,28-/m0/s1
InChIKeyQABTWFGTNYQKHT-JWZKTCGFSA-N
XLogP4.20
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.62
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90279092) is [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is CN(C(=O)[C@@H](N)C(c1ccc(F)cc1)c1ccc(F)cc1)c1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is QABTWFGTNYQKHT-JWZKTCGFSA-N. The full InChI is InChI=1S/C31H33F6N5O4/c1-42(29(43)28(38)27(18-2-6-20(32)7-3-18)19-4-8-21(33)9-5-19)26-14-39-13-25(34)24(26)11-10-23-12-40-22(15-45-23)16-46-30(44)41-17-31(35,36)37/h2-9,13-14,22-23,27-28,40H,10-12,15-17,38H2,1H3,(H,41,44)/t22-,23+,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 653.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-methylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90279092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).