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

C30H29F7N4O4 — CID 73438399

IUPAC[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29F7N4O4/c31-18-3-1-17(2-4-18)23(24-9-19(32)5-8-25(24)33)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23-/m0/s1
InChIKeyXYZHFRSZUIGGOU-XJUOHMSHSA-N
MW642.57 g/mol
LogP5.38
Rot. Bonds11

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

[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73438399) has the molecular formula C30H29F7N4O4 and a molecular weight of 642.57 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73438399
Molecular FormulaC30H29F7N4O4
Molecular Weight642.57 g/mol
Exact Mass642.21
IUPAC Name[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H29F7N4O4/c31-18-3-1-17(2-4-18)23(24-9-19(32)5-8-25(24)33)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23-/m0/s1
InChIKeyXYZHFRSZUIGGOU-XJUOHMSHSA-N
XLogP5.38
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437746
[(3S,6R)-6-[2-[3-(3,3-diphenylpropanoylamino)-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73438343
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437801
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]propanoyl]amino]-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 90076532
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578001
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 123384212
[(3S,6R)-6-[2-[2-[[(3S)-3-(4-chlorophenyl)-3-(3-fluoro-4-pyridinyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578370
[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 118363072
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-yl)carbamate
CID 86578084
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
CID 86578239
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(2-methyloxolan-2-yl)methyl]carbamate
CID 73437743
methyl N-[(1R,2S)-1-(3-fluorophenyl)-1-(4-fluorophenyl)-3-[[5-fluoro-4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]amino]-3-oxopropan-2-yl]carbamate
CID 86578174

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73438399) is [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-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-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@@H](c1ccc(F)cc1)c1cc(F)ccc1F)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is XYZHFRSZUIGGOU-XJUOHMSHSA-N. The full InChI is InChI=1S/C30H29F7N4O4/c31-18-3-1-17(2-4-18)23(24-9-19(32)5-8-25(24)33)10-28(42)41-27-13-38-12-26(34)22(27)7-6-21-11-39-20(14-44-21)15-45-29(43)40-16-30(35,36)37/h1-5,8-9,12-13,20-21,23,39H,6-7,10-11,14-16H2,(H,40,43)(H,41,42)/t20-,21+,23-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 642.57 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[[(3S)-3-(2,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73438399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).