4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol

C37H31ClF3NO2 — CID 142506904

IUPAC4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol
SMILESCc1ccc(-c2cc(C)c(Oc3ccc(C(F)(F)F)cn3)c(-c3ccc(C4(c5ccc(O)cc5)CCCC4)cc3Cl)c2)cc1
InChIInChI=1S/C37H31ClF3NO2/c1-23-5-7-25(8-6-23)26-19-24(2)35(44-34-16-12-29(22-42-34)37(39,40)41)32(20-26)31-15-11-28(21-33(31)38)36(17-3-4-18-36)27-9-13-30(43)14-10-27/h5-16,19-22,43H,3-4,17-18H2,1-2H3
InChIKeyGLRGUSUGALWQPQ-UHFFFAOYSA-N
MW614.11 g/mol
LogP11.06
Rot. Bonds6

About 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol

4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol (PubChem CID 142506904) has the molecular formula C37H31ClF3NO2 and a molecular weight of 614.11 g/mol. Its IUPAC name is 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol.

Molecular Properties

Compound Name4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol
PubChem CID142506904
Molecular FormulaC37H31ClF3NO2
Molecular Weight614.11 g/mol
Exact Mass613.20
IUPAC Name4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol
SMILESCc1ccc(-c2cc(C)c(Oc3ccc(C(F)(F)F)cn3)c(-c3ccc(C4(c5ccc(O)cc5)CCCC4)cc3Cl)c2)cc1
InChIInChI=1S/C37H31ClF3NO2/c1-23-5-7-25(8-6-23)26-19-24(2)35(44-34-16-12-29(22-42-34)37(39,40)41)32(20-26)31-15-11-28(21-33(31)38)36(17-3-4-18-36)27-9-13-30(43)14-10-27/h5-16,19-22,43H,3-4,17-18H2,1-2H3
InChIKeyGLRGUSUGALWQPQ-UHFFFAOYSA-N
XLogP11.06
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.11
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine
CID 42634413
5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-[(2-methylpropan-2-yl)oxy]pyridine
CID 42634580
2-[5-[[3-(3-Chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]propan-2-ol
CID 58020109
2-[4-[4-[[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383459
2-[4-[4-[[4-(4-Chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383549
2-[4-[[4-[4-(4-Chloro-3,5-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyridine
CID 58383675
2-[4-[4-[4-[(4-Chloro-3-fluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-pentylpyridine
CID 58383790
2-[5-[[3-(3-Chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridin-2-yl]propan-2-ol;hydrochloride
CID 68790527
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine
CID 68790644
5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-methoxypyridine
CID 70227520
3-[2-Chloro-4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-(2-chloro-4-pyridinyl)-1,1,1-trifluorobutan-2-ol
CID 90722235
1-[2-Chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2,2-dimethyl-1-pyridin-3-ylpropan-1-ol
CID 118443460

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol?
The IUPAC name of 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol (CID 142506904) is 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol.
What is the SMILES notation for 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol?
The canonical SMILES for 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol is Cc1ccc(-c2cc(C)c(Oc3ccc(C(F)(F)F)cn3)c(-c3ccc(C4(c5ccc(O)cc5)CCCC4)cc3Cl)c2)cc1.
What is the InChIKey of 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol?
The InChIKey is GLRGUSUGALWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31ClF3NO2/c1-23-5-7-25(8-6-23)26-19-24(2)35(44-34-16-12-29(22-42-34)37(39,40)41)32(20-26)31-15-11-28(21-33(31)38)36(17-3-4-18-36)27-9-13-30(43)14-10-27/h5-16,19-22,43H,3-4,17-18H2,1-2H3.
What are the key properties of 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol?
4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol has a molecular weight of 614.11 g/mol, XLogP of 11.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-chloro-4-[3-methyl-5-(4-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]phenyl]cyclopentyl]phenol is sourced from PubChem (CID 142506904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).