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

C29H29F6N5O5 — CID 73438029

IUPAC[(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1OC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29F6N5O5/c30-18-5-1-16(2-6-18)24(17-3-7-19(31)8-4-17)25(36)27(41)40-23-11-37-10-22(32)26(23)44-14-21-9-38-20(12-43-21)13-45-28(42)39-15-29(33,34)35/h1-8,10-11,20-21,24-25,38H,9,12-15,36H2,(H,39,42)(H,40,41)/t20-,21-,25-/m0/s1
InChIKeyFFJJXRCWSIXXSY-WATLYSKOSA-N
MW641.57 g/mol
LogP3.62
Rot. Bonds11

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

[(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73438029) has the molecular formula C29H29F6N5O5 and a molecular weight of 641.57 g/mol. Its IUPAC name is [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73438029
Molecular FormulaC29H29F6N5O5
Molecular Weight641.57 g/mol
Exact Mass641.21
IUPAC Name[(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cncc(F)c1OC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29F6N5O5/c30-18-5-1-16(2-6-18)24(17-3-7-19(31)8-4-17)25(36)27(41)40-23-11-37-10-22(32)26(23)44-14-21-9-38-20(12-43-21)13-45-28(42)39-15-29(33,34)35/h1-8,10-11,20-21,24-25,38H,9,12-15,36H2,(H,39,42)(H,40,41)/t20-,21-,25-/m0/s1
InChIKeyFFJJXRCWSIXXSY-WATLYSKOSA-N
XLogP3.62
TPSA136.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.57
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73438029) is [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cncc(F)c1OC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is FFJJXRCWSIXXSY-WATLYSKOSA-N. The full InChI is InChI=1S/C29H29F6N5O5/c30-18-5-1-16(2-6-18)24(17-3-7-19(31)8-4-17)25(36)27(41)40-23-11-37-10-22(32)26(23)44-14-21-9-38-20(12-43-21)13-45-28(42)39-15-29(33,34)35/h1-8,10-11,20-21,24-25,38H,9,12-15,36H2,(H,39,42)(H,40,41)/t20-,21-,25-/m0/s1.
What are the key properties of [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 641.57 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-6-[[3-[[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]oxymethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73438029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).