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

C35H34F4N4O4 — CID 86578130

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C35H34F4N4O4/c36-25-7-1-22(2-8-25)16-42-35(45)47-21-28-20-46-29(17-41-28)13-14-30-32(39)18-40-19-33(30)43-34(44)15-31(23-3-9-26(37)10-4-23)24-5-11-27(38)12-6-24/h1-12,18-19,28-29,31,41H,13-17,20-21H2,(H,42,45)(H,43,44)/t28-,29+/m0/s1
InChIKeyVBEJKYMFYRJSMN-URLMMPGGSA-N
MW650.67 g/mol
LogP6.01
Rot. Bonds12

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

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 86578130) has the molecular formula C35H34F4N4O4 and a molecular weight of 650.67 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
PubChem CID86578130
Molecular FormulaC35H34F4N4O4
Molecular Weight650.67 g/mol
Exact Mass650.25
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1
InChIInChI=1S/C35H34F4N4O4/c36-25-7-1-22(2-8-25)16-42-35(45)47-21-28-20-46-29(17-41-28)13-14-30-32(39)18-40-19-33(30)43-34(44)15-31(23-3-9-26(37)10-4-23)24-5-11-27(38)12-6-24/h1-12,18-19,28-29,31,41H,13-17,20-21H2,(H,42,45)(H,43,44)/t28-,29+/m0/s1
InChIKeyVBEJKYMFYRJSMN-URLMMPGGSA-N
XLogP6.01
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.67
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate with MolForge

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Related Compounds

(Betas)-4-Chloro-Beta-(3,5-Difluorophenyl)-N-(5-Fluoro-4-{2-[(2r,5s)-5-({[(2,2,2-Trifluoroethyl)carbamoyl]oxy}methyl)morpholin-2-Yl]ethyl}pyridin-3-Yl)-L-Phenylalaninamide
CID 86578079
methyl N-[(1S)-1-benzhydryl-2-oxo-2-[[4-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]-3-pyridyl]amino]ethyl]carbamate
CID 86577910
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578032
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127044852
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
[(3S,6R)-6-[2-[3-[[(2S)-2-amino-3,3-diphenylpropanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 127045013
(2R,5S)-tert-butyl 2-(2-(3-((2S,3S)-2-azido-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamido)-5-fluoropyridin-4-yl)ethyl)-5-((((2,2,2-trifluoroethyl)carbamoyl)oxy)methyl)morpholine-4-carboxylate
CID 86726367
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-(4-pyridyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437687
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-[1-(hydroxymethyl)propyl]carbamate
CID 73437690
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-[2,2,2-trifluoro-1-(hydroxymethyl)ethyl]carbamate
CID 73437744
[(3S,6R)-6-[2-[3-fluoro-5-[[(3S)-3-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]propanoyl]amino]-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437746
[(3S,6R)-6-[2-[3-[[(3R)-3-(4-chloro-3-fluoro-phenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 73437801

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate (CID 86578130) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccc(F)cc2)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is VBEJKYMFYRJSMN-URLMMPGGSA-N. The full InChI is InChI=1S/C35H34F4N4O4/c36-25-7-1-22(2-8-25)16-42-35(45)47-21-28-20-46-29(17-41-28)13-14-30-32(39)18-40-19-33(30)43-34(44)15-31(23-3-9-26(37)10-4-23)24-5-11-27(38)12-6-24/h1-12,18-19,28-29,31,41H,13-17,20-21H2,(H,42,45)(H,43,44)/t28-,29+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 650.67 g/mol, XLogP of 6.01, 12 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-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 86578130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).