3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C27H27Cl2FN4O4 — CID 168874081

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3[C@H](CF)CO[C@@H]3O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H27Cl2FN4O4/c1-27(2,19-11-17(14-31)24(23(29)12-19)36-10-8-28)18-3-5-22(6-4-18)37-15-20-7-9-32-25(33-20)34-21(13-30)16-38-26(34)35/h3-7,9,11-12,21,26,35H,8,10,13,15-16H2,1-2H3/t21-,26+/m1/s1
InChIKeyJMPVSFCYTKTAQJ-RLWLMLJZSA-N
MW561.44 g/mol
LogP4.97
Rot. Bonds10

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 168874081) has the molecular formula C27H27Cl2FN4O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID168874081
Molecular FormulaC27H27Cl2FN4O4
Molecular Weight561.44 g/mol
Exact Mass560.14
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3[C@H](CF)CO[C@@H]3O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H27Cl2FN4O4/c1-27(2,19-11-17(14-31)24(23(29)12-19)36-10-8-28)18-3-5-22(6-4-18)37-15-20-7-9-32-25(33-20)34-21(13-30)16-38-26(34)35/h3-7,9,11-12,21,26,35H,8,10,13,15-16H2,1-2H3/t21-,26+/m1/s1
InChIKeyJMPVSFCYTKTAQJ-RLWLMLJZSA-N
XLogP4.97
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

CID 146484274
CID 146484274
CID 146520543
CID 146520543
CID 146484310
CID 146484310
CID 155702083
CID 155702083
CID 168189233
CID 168189233
CID 168189359
CID 168189359
CID 168189694
CID 168189694
CID 168189768
CID 168189768
CID 168189843
CID 168189843
CID 168189862
CID 168189862
CID 168190103
CID 168190103
CID 168190240
CID 168190240

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 168874081) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3[C@H](CF)CO[C@@H]3O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is JMPVSFCYTKTAQJ-RLWLMLJZSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O4/c1-27(2,19-11-17(14-31)24(23(29)12-19)36-10-8-28)18-3-5-22(6-4-18)37-15-20-7-9-32-25(33-20)34-21(13-30)16-38-26(34)35/h3-7,9,11-12,21,26,35H,8,10,13,15-16H2,1-2H3/t21-,26+/m1/s1.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 561.44 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 168874081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).