2-methylpropyl N-[1,1-bis(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

C35H39F6N5O6 — CID 86578395

IUPAC2-methylpropyl N-[1,1-bis(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
SMILESCC(C)COC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H39F6N5O6/c1-20(2)16-51-34(49)46-31(30(21-3-7-23(36)8-4-21)22-5-9-24(37)10-6-22)32(47)45-29-15-42-14-28(38)27(29)12-11-26-13-43-25(17-50-26)18-52-33(48)44-19-35(39,40)41/h3-10,14-15,20,25-26,30-31,43H,11-13,16-19H2,1-2H3,(H,44,48)(H,45,47)(H,46,49)/t25-,26+,31?/m0/s1
InChIKeyNMDRANAYPJTIRB-ACKJMCFBSA-N
MW739.71 g/mol
LogP5.60
Rot. Bonds14

About 2-methylpropyl N-[1,1-bis(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

2-methylpropyl N-[1,1-bis(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 (PubChem CID 86578395) has the molecular formula C35H39F6N5O6 and a molecular weight of 739.71 g/mol. Its IUPAC name is 2-methylpropyl N-[1,1-bis(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.

Molecular Properties

Compound Name2-methylpropyl N-[1,1-bis(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
PubChem CID86578395
Molecular FormulaC35H39F6N5O6
Molecular Weight739.71 g/mol
Exact Mass739.28
IUPAC Name2-methylpropyl N-[1,1-bis(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
SMILESCC(C)COC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C35H39F6N5O6/c1-20(2)16-51-34(49)46-31(30(21-3-7-23(36)8-4-21)22-5-9-24(37)10-6-22)32(47)45-29-15-42-14-28(38)27(29)12-11-26-13-43-25(17-50-26)18-52-33(48)44-19-35(39,40)41/h3-10,14-15,20,25-26,30-31,43H,11-13,16-19H2,1-2H3,(H,44,48)(H,45,47)(H,46,49)/t25-,26+,31?/m0/s1
InChIKeyNMDRANAYPJTIRB-ACKJMCFBSA-N
XLogP5.60
TPSA139.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.71
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl N-[1,1-bis(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 with MolForge

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Related Compounds

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
[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
(2R,5S)-2-[2-[3-[[(2S)-3,3-bis(4-fluorophenyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylic acid
CID 90279004
methyl N-[(1S,2S)-1-(3-chlorophenyl)-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 86578406
methyl N-[(2S)-1-(4-chlorophenyl)-1-(3-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 90287479
[(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
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578043
[(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-[[(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
[(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-[[(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
methyl N-[(1S,2S)-1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-3-oxo-3-[2-[2-[(2R,5S)-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholin-2-yl]ethyl]anilino]propan-2-yl]carbamate
CID 121285318

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1,1-bis(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?
The IUPAC name of 2-methylpropyl N-[1,1-bis(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 86578395) is 2-methylpropyl N-[1,1-bis(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.
What is the SMILES notation for 2-methylpropyl N-[1,1-bis(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?
The canonical SMILES for 2-methylpropyl N-[1,1-bis(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 is CC(C)COC(=O)NC(C(=O)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2-methylpropyl N-[1,1-bis(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?
The InChIKey is NMDRANAYPJTIRB-ACKJMCFBSA-N. The full InChI is InChI=1S/C35H39F6N5O6/c1-20(2)16-51-34(49)46-31(30(21-3-7-23(36)8-4-21)22-5-9-24(37)10-6-22)32(47)45-29-15-42-14-28(38)27(29)12-11-26-13-43-25(17-50-26)18-52-33(48)44-19-35(39,40)41/h3-10,14-15,20,25-26,30-31,43H,11-13,16-19H2,1-2H3,(H,44,48)(H,45,47)(H,46,49)/t25-,26+,31?/m0/s1.
What are the key properties of 2-methylpropyl N-[1,1-bis(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?
2-methylpropyl N-[1,1-bis(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 has a molecular weight of 739.71 g/mol, XLogP of 5.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1,1-bis(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 is sourced from PubChem (CID 86578395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).