2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

C48H31Cl3F6N6O4 — CID 144947639

IUPAC2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(-c2ncc(C(O)(Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)cn2)c(Cl)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C48H31Cl3F6N6O4/c49-36-9-2-31(40(50)18-36)20-46(65,43-16-8-33(22-61-43)30-5-12-38(13-6-30)67-48(55,56)57)35-25-62-44(63-26-35)39-14-1-28(17-41(39)51)19-45(64,34-23-58-27-59-24-34)42-15-7-32(21-60-42)29-3-10-37(11-4-29)66-47(52,53)54/h1-18,21-27,64-65H,19-20H2
InChIKeyBAWNBSKOZREAGP-UHFFFAOYSA-N
MW976.16 g/mol
LogP11.77
Rot. Bonds13

About 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol

2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (PubChem CID 144947639) has the molecular formula C48H31Cl3F6N6O4 and a molecular weight of 976.16 g/mol. Its IUPAC name is 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.

Molecular Properties

Compound Name2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
PubChem CID144947639
Molecular FormulaC48H31Cl3F6N6O4
Molecular Weight976.16 g/mol
Exact Mass974.14
IUPAC Name2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
SMILESOC(Cc1ccc(-c2ncc(C(O)(Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)cn2)c(Cl)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C48H31Cl3F6N6O4/c49-36-9-2-31(40(50)18-36)20-46(65,43-16-8-33(22-61-43)30-5-12-38(13-6-30)67-48(55,56)57)35-25-62-44(63-26-35)39-14-1-28(17-41(39)51)19-45(64,34-23-58-27-59-24-34)42-15-7-32(21-60-42)29-3-10-37(11-4-29)66-47(52,53)54/h1-18,21-27,64-65H,19-20H2
InChIKeyBAWNBSKOZREAGP-UHFFFAOYSA-N
XLogP11.77
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.16
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol with MolForge

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Related Compounds

2-(4-Chloro-2-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethanol
CID 118443744
2-(2,4-Dichlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethanol
CID 118443779
2-(4-Chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethanol
CID 118443780
2-(3-Chlorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]ethanol
CID 118443781
2-(2,4-Difluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol;ethane;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
CID 144947631
1-(5-Bromo-2-pyridinyl)-2-(3-fluorophenyl)-1-pyrimidin-5-ylethanol;2-(3-fluorophenyl)-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol
CID 157540000
bis(1-chloro-2-methyl-4-propan-2-ylbenzene);4-chloro-2-methyl-1-propan-2-ylbenzene;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;cumene;2,4-dichloro-1-propan-2-ylbenzene;1,2-difluoro-4-propan-2-ylbenzene;2-fluoro-1-methoxy-4-propan-2-ylbenzene;1-fluoro-2-methyl-4-propan-2-ylbenzene;4-fluoro-2-methyl-1-propan-2-ylbenzene;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-ylpyridine;bis(2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene);2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;4-propan-2-yl-3H-pyrrole;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 157653688
5-Butyl-2-[4-(3,4-difluorophenyl)-3,5-difluorophenyl]pyrimidine;2-[3-chloro-4-(4-chlorophenyl)-5-fluorophenyl]-5-propylpyrimidine;2-[4-(4-chloro-3,5-difluorophenyl)-3,5-difluorophenyl]-5-propylpyrimidine;2-[3,5-difluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-pentylpyrimidine;2-[3,5-difluoro-4-(4-fluorophenyl)phenyl]-5-hexylpyrimidine;2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-5-ethylpyrimidine;2-[4-(3,5-difluoro-4-methylphenyl)-3,5-difluorophenyl]-5-heptylpyrimidine;2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,5-difluorophenyl]-5-propylpyrimidine;2-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentylpyrimidine
CID 157669715
3-Chloro-2-propan-2-ylpyridine;5-chloro-4-propan-2-ylpyrimidine;3-fluoro-2-propan-2-ylpyridine;5-fluoro-4-propan-2-ylpyrimidine;methane;tris(1-methyl-4-propan-2-ylbenzene);tetrakis(4-methyl-2-propan-2-ylpyridine);1-propan-2-yl-4-(trifluoromethoxy)benzene;bis(2-propan-2-yl-3-(trifluoromethoxy)pyridine);bis(2-propan-2-yl-3-(trifluoromethyl)pyridine)
CID 157896641
5-Butoxy-2-[2-[4-[[4-[2-(3,4-dichloro-5-fluorophenyl)ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]pyridine;5-[[4-[2-(4-butylphenyl)ethynyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]benzene;2-[2-[4-[[4-[2-[3,5-dichloro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]ethynyl]-5-pentylpyrimidine
CID 158012638
tert-butylbenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-4-fluoro-2-methylbenzene;bis(1-tert-butyl-4-methylbenzene);2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-3H-pyrrole;2-chloro-1-propan-2-yl-4-(trifluoromethyl)benzene;4-chloro-1-propan-2-yl-2-(trifluoromethyl)benzene;cumene;4-methoxy-2-methyl-1-propan-2-ylbenzene;1-methoxy-4-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;2-methyl-5-propan-2-ylpyridine;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;2-propan-2-ylpyridine;2-propan-2-ylpyrimidine;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 158402779
2-[(7R)-7-[3-chloro-5-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[4-chloro-3-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[6-(difluoromethoxy)-3-pyridinyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[4-fluoro-3-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[3-(trifluoromethyl)phenyl]nonyl]-5,6,7,8-tetrahydroquinoline;2-[(7R)-7-[2-(trifluoromethyl)pyrimidin-5-yl]nonyl]-5,6,7,8-tetrahydroquinoline
CID 158919906

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The IUPAC name of 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol (CID 144947639) is 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol.
What is the SMILES notation for 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The canonical SMILES for 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is OC(Cc1ccc(-c2ncc(C(O)(Cc3ccc(Cl)cc3Cl)c3ccc(-c4ccc(OC(F)(F)F)cc4)cn3)cn2)c(Cl)c1)(c1cncnc1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
The InChIKey is BAWNBSKOZREAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31Cl3F6N6O4/c49-36-9-2-31(40(50)18-36)20-46(65,43-16-8-33(22-61-43)30-5-12-38(13-6-30)67-48(55,56)57)35-25-62-44(63-26-35)39-14-1-28(17-41(39)51)19-45(64,34-23-58-27-59-24-34)42-15-7-32(21-60-42)29-3-10-37(11-4-29)66-47(52,53)54/h1-18,21-27,64-65H,19-20H2.
What are the key properties of 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol?
2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol has a molecular weight of 976.16 g/mol, XLogP of 11.77, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[5-[2-(2,4-dichlorophenyl)-1-hydroxy-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]pyrimidin-2-yl]phenyl]-1-pyrimidin-5-yl-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethanol is sourced from PubChem (CID 144947639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).