[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H32F6N4O5 — CID 90278992

IUPAC[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H](Oc1c(F)cccc1N[C@H](C(N)=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C31H32F6N4O5/c1-17(25-13-39-22(14-44-25)15-45-30(43)40-16-31(35,36)37)46-28-23(34)3-2-4-24(28)41-27(29(38)42)26(18-5-9-20(32)10-6-18)19-7-11-21(33)12-8-19/h2-12,17,22,25-27,39,41H,13-16H2,1H3,(H2,38,42)(H,40,43)/t17-,22-,25-,27-/m0/s1
InChIKeyYKXCNLWWTMCKMI-UIULYTHOSA-N
MW654.61 g/mol
LogP4.61
Rot. Bonds12

About [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 90278992) has the molecular formula C31H32F6N4O5 and a molecular weight of 654.61 g/mol. Its IUPAC name is [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID90278992
Molecular FormulaC31H32F6N4O5
Molecular Weight654.61 g/mol
Exact Mass654.23
IUPAC Name[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESC[C@H](Oc1c(F)cccc1N[C@H](C(N)=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C31H32F6N4O5/c1-17(25-13-39-22(14-44-25)15-45-30(43)40-16-31(35,36)37)46-28-23(34)3-2-4-24(28)41-27(29(38)42)26(18-5-9-20(32)10-6-18)19-7-11-21(33)12-8-19/h2-12,17,22,25-27,39,41H,13-16H2,1H3,(H2,38,42)(H,40,43)/t17-,22-,25-,27-/m0/s1
InChIKeyYKXCNLWWTMCKMI-UIULYTHOSA-N
XLogP4.61
TPSA123.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.61
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 90278992) is [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is C[C@H](Oc1c(F)cccc1N[C@H](C(N)=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is YKXCNLWWTMCKMI-UIULYTHOSA-N. The full InChI is InChI=1S/C31H32F6N4O5/c1-17(25-13-39-22(14-44-25)15-45-30(43)40-16-31(35,36)37)46-28-23(34)3-2-4-24(28)41-27(29(38)42)26(18-5-9-20(32)10-6-18)19-7-11-21(33)12-8-19/h2-12,17,22,25-27,39,41H,13-16H2,1H3,(H2,38,42)(H,40,43)/t17-,22-,25-,27-/m0/s1.
What are the key properties of [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 654.61 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[(1S)-1-[2-[[(2S)-1-amino-3,3-bis(4-fluorophenyl)-1-oxopropan-2-yl]amino]-6-fluorophenoxy]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 90278992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).