2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

C34H31F7N2O — CID 58383611

IUPAC2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C34H31F7N2O/c1-2-3-4-5-20-6-8-21(9-7-20)24-18-42-33(43-19-24)23-15-30(38)32(31(39)16-23)34(40,41)44-25-11-12-26(28(36)17-25)22-10-13-27(35)29(37)14-22/h10-21H,2-9H2,1H3
InChIKeyHNHMSQWGEKDDIA-UHFFFAOYSA-N
MW616.62 g/mol
LogP10.49
Rot. Bonds10

About 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (PubChem CID 58383611) has the molecular formula C34H31F7N2O and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
PubChem CID58383611
Molecular FormulaC34H31F7N2O
Molecular Weight616.62 g/mol
Exact Mass616.23
IUPAC Name2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C34H31F7N2O/c1-2-3-4-5-20-6-8-21(9-7-20)24-18-42-33(43-19-24)23-15-30(38)32(31(39)16-23)34(40,41)44-25-11-12-26(28(36)17-25)22-10-13-27(35)29(37)14-22/h10-21H,2-9H2,1H3
InChIKeyHNHMSQWGEKDDIA-UHFFFAOYSA-N
XLogP10.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
CID 58383462
4-[[2,6-difluoro-4-[2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 58383569
4-[4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 58383698
5-[4-[[2,6-difluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyrimidine
CID 58383592
5-(4-butylcyclohexyl)-2-[4-(3,4-difluorophenyl)-3-fluorophenyl]pyrimidine
CID 20708946
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]pyrimidine
CID 58383622
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
CID 58383557
2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
CID 58383523
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
2-[difluoro-(4-fluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]benzene
CID 59330059
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 59329654

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The IUPAC name of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (CID 58383611) is 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.
What is the SMILES notation for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The canonical SMILES for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is CCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
The InChIKey is HNHMSQWGEKDDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F7N2O/c1-2-3-4-5-20-6-8-21(9-7-20)24-18-42-33(43-19-24)23-15-30(38)32(31(39)16-23)34(40,41)44-25-11-12-26(28(36)17-25)22-10-13-27(35)29(37)14-22/h10-21H,2-9H2,1H3.
What are the key properties of 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?
2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 616.62 g/mol, XLogP of 10.49, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3,4-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 58383611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).