5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine

C32H37F5N2 — CID 118593557

IUPAC5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCc1c(F)cc(-c2cc(F)c(-c3cnc(C4CCC(CCCCC)CC4)nc3)c(F)c2F)cc1F
InChIInChI=1S/C32H37F5N2/c1-3-5-7-9-20-11-13-21(14-12-20)32-38-18-23(19-39-32)29-28(35)17-25(30(36)31(29)37)22-15-26(33)24(27(34)16-22)10-8-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyAOFPVMWRBRFYEB-UHFFFAOYSA-N
MW544.65 g/mol
LogP10.09
Rot. Bonds11

About 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine

5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine (PubChem CID 118593557) has the molecular formula C32H37F5N2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

Compound Name5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine
PubChem CID118593557
Molecular FormulaC32H37F5N2
Molecular Weight544.65 g/mol
Exact Mass544.29
IUPAC Name5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine
SMILESCCCCCc1c(F)cc(-c2cc(F)c(-c3cnc(C4CCC(CCCCC)CC4)nc3)c(F)c2F)cc1F
InChIInChI=1S/C32H37F5N2/c1-3-5-7-9-20-11-13-21(14-12-20)32-38-18-23(19-39-32)29-28(35)17-25(30(36)31(29)37)22-15-26(33)24(27(34)16-22)10-8-6-4-2/h15-21H,3-14H2,1-2H3
InChIKeyAOFPVMWRBRFYEB-UHFFFAOYSA-N
XLogP10.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-decyl-1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]benzene
CID 19005660
1,3-difluoro-5-[4-(4-hexylcyclohexyl)cyclohexa-1,3-dien-1-yl]-2-octylbenzene
CID 19005572
4-methyl-2-(4-pentylcyclohexyl)-5-(4-pentylphenyl)pyrimidine
CID 70492636
2,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688057
2-(3-fluoro-4-pentylphenyl)-5-(4-hexylcyclohexyl)pyrimidine
CID 21270888
2,3-difluoro-5-[2-fluoro-4-(4-hexylcyclohexyl)phenyl]pyridine
CID 67688098
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
5-[4-[(E)-4-chlorobut-3-enyl]cyclohexyl]-1,3-difluoro-2-pentylbenzene
CID 18656459
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
2-(3,4-difluorophenyl)-5-[4-(4-nonylcyclohexyl)phenyl]pyrimidine
CID 18650816
5-(4-butylcyclohexyl)-2-(3-fluoro-4-hexylphenyl)pyrimidine
CID 21270920
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine?
The IUPAC name of 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine (CID 118593557) is 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine.
What is the SMILES notation for 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine?
The canonical SMILES for 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine is CCCCCc1c(F)cc(-c2cc(F)c(-c3cnc(C4CCC(CCCCC)CC4)nc3)c(F)c2F)cc1F.
What is the InChIKey of 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine?
The InChIKey is AOFPVMWRBRFYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F5N2/c1-3-5-7-9-20-11-13-21(14-12-20)32-38-18-23(19-39-32)29-28(35)17-25(30(36)31(29)37)22-15-26(33)24(27(34)16-22)10-8-6-4-2/h15-21H,3-14H2,1-2H3.
What are the key properties of 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine?
5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 544.65 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,5-difluoro-4-pentylphenyl)-2,3,6-trifluorophenyl]-2-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 118593557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).