[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate

C31H26Cl2F3N3O3 — CID 69144016

IUPAC[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate
SMILESO=C(NC1CCC(F)(F)CC1)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1COCc1ccc(F)cc1
InChIInChI=1S/C31H26Cl2F3N3O3/c32-22-7-3-20(4-8-22)27-28(21-5-9-23(33)10-6-21)39-29(42-30(40)37-25-13-15-31(35,36)16-14-25)26(38-27)18-41-17-19-1-11-24(34)12-2-19/h1-12,25H,13-18H2,(H,37,40)
InChIKeyUEPAGDSWGFDHKX-UHFFFAOYSA-N
MW616.47 g/mol
LogP8.64
Rot. Bonds8

About [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate

[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate (PubChem CID 69144016) has the molecular formula C31H26Cl2F3N3O3 and a molecular weight of 616.47 g/mol. Its IUPAC name is [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate.

Molecular Properties

Compound Name[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate
PubChem CID69144016
Molecular FormulaC31H26Cl2F3N3O3
Molecular Weight616.47 g/mol
Exact Mass615.13
IUPAC Name[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate
SMILESO=C(NC1CCC(F)(F)CC1)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1COCc1ccc(F)cc1
InChIInChI=1S/C31H26Cl2F3N3O3/c32-22-7-3-20(4-8-22)27-28(21-5-9-23(33)10-6-21)39-29(42-30(40)37-25-13-15-31(35,36)16-14-25)26(38-27)18-41-17-19-1-11-24(34)12-2-19/h1-12,25H,13-18H2,(H,37,40)
InChIKeyUEPAGDSWGFDHKX-UHFFFAOYSA-N
XLogP8.64
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.47
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate?
The IUPAC name of [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate (CID 69144016) is [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate.
What is the SMILES notation for [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate?
The canonical SMILES for [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate is O=C(NC1CCC(F)(F)CC1)Oc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nc1COCc1ccc(F)cc1.
What is the InChIKey of [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate?
The InChIKey is UEPAGDSWGFDHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F3N3O3/c32-22-7-3-20(4-8-22)27-28(21-5-9-23(33)10-6-21)39-29(42-30(40)37-25-13-15-31(35,36)16-14-25)26(38-27)18-41-17-19-1-11-24(34)12-2-19/h1-12,25H,13-18H2,(H,37,40).
What are the key properties of [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate?
[5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate has a molecular weight of 616.47 g/mol, XLogP of 8.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6-bis(4-chlorophenyl)-3-[(4-fluorophenyl)methoxymethyl]pyrazin-2-yl] N-(4,4-difluorocyclohexyl)carbamate is sourced from PubChem (CID 69144016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).