2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C37H38F5NO — CID 58383316

IUPAC2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(CC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H38F5NO/c1-3-5-6-7-24-8-10-26(11-9-24)29-15-19-36(43-23-29)28-13-17-31(34(39)21-28)27-14-18-32(35(40)20-27)37(41,42)44-30-16-12-25(4-2)33(38)22-30/h12-24,26H,3-11H2,1-2H3
InChIKeyMTLOLGAHHPNNMD-UHFFFAOYSA-N
MW607.71 g/mol
LogP11.38
Rot. Bonds11

About 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383316) has the molecular formula C37H38F5NO and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

Compound Name2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
PubChem CID58383316
Molecular FormulaC37H38F5NO
Molecular Weight607.71 g/mol
Exact Mass607.29
IUPAC Name2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(CC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C37H38F5NO/c1-3-5-6-7-24-8-10-26(11-9-24)29-15-19-36(43-23-29)28-13-17-31(34(39)21-28)27-14-18-32(35(40)20-27)37(41,42)44-30-16-12-25(4-2)33(38)22-30/h12-24,26H,3-11H2,1-2H3
InChIKeyMTLOLGAHHPNNMD-UHFFFAOYSA-N
XLogP11.38
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The IUPAC name of 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383316) is 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.
What is the SMILES notation for 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The canonical SMILES for 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(C(F)(F)Oc5ccc(CC)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
The InChIKey is MTLOLGAHHPNNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F5NO/c1-3-5-6-7-24-8-10-26(11-9-24)29-15-19-36(43-23-29)28-13-17-31(34(39)21-28)27-14-18-32(35(40)20-27)37(41,42)44-30-16-12-25(4-2)33(38)22-30/h12-24,26H,3-11H2,1-2H3.
What are the key properties of 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?
2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 607.71 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-ethyl-3-fluorophenoxy)-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).