3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C27H25Cl2F3N4O3 — CID 168874075

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC(O)(C(F)(F)F)C3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H25Cl2F3N4O3/c1-25(2,19-11-17(13-33)23(22(29)12-19)38-10-8-28)18-3-5-21(6-4-18)39-14-20-7-9-34-24(35-20)36-15-26(37,16-36)27(30,31)32/h3-7,9,11-12,37H,8,10,14-16H2,1-2H3
InChIKeyNKNOIDCIWYTFEG-UHFFFAOYSA-N
MW581.42 g/mol
LogP5.64
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 168874075) has the molecular formula C27H25Cl2F3N4O3 and a molecular weight of 581.42 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID168874075
Molecular FormulaC27H25Cl2F3N4O3
Molecular Weight581.42 g/mol
Exact Mass580.13
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ccnc(N3CC(O)(C(F)(F)F)C3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C27H25Cl2F3N4O3/c1-25(2,19-11-17(13-33)23(22(29)12-19)38-10-8-28)18-3-5-21(6-4-18)39-14-20-7-9-34-24(35-20)36-15-26(37,16-36)27(30,31)32/h3-7,9,11-12,37H,8,10,14-16H2,1-2H3
InChIKeyNKNOIDCIWYTFEG-UHFFFAOYSA-N
XLogP5.64
TPSA91.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 146484274
CID 146484274
CID 146484331
CID 146484331
CID 146520543
CID 146520543
CID 146484310
CID 146484310
CID 146520546
CID 146520546
CID 146520555
CID 146520555
CID 153568163
CID 153568163
CID 155702083
CID 155702083
CID 168189233
CID 168189233
CID 168189359
CID 168189359
CID 168189694
CID 168189694
CID 168189768
CID 168189768

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 168874075) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-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-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ccnc(N3CC(O)(C(F)(F)F)C3)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is NKNOIDCIWYTFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O3/c1-25(2,19-11-17(13-33)23(22(29)12-19)38-10-8-28)18-3-5-21(6-4-18)39-14-20-7-9-34-24(35-20)36-15-26(37,16-36)27(30,31)32/h3-7,9,11-12,37H,8,10,14-16H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 581.42 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 168874075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).