(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate

C29H27F4N3O2 — CID 10186528

IUPAC(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1c(F)cccc1F
InChIInChI=1S/C29H27F4N3O2/c1-19-35-26(20-9-13-22(30)14-10-20)27(21-11-15-23(31)16-12-21)36(19)18-5-3-2-4-17-34-29(37)38-28-24(32)7-6-8-25(28)33/h6-16H,2-5,17-18H2,1H3,(H,34,37)
InChIKeyFTFMPYWXZDLNAM-UHFFFAOYSA-N
MW525.55 g/mol
LogP7.43
Rot. Bonds10

About (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate

(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate (PubChem CID 10186528) has the molecular formula C29H27F4N3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate.

Molecular Properties

Compound Name(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
PubChem CID10186528
Molecular FormulaC29H27F4N3O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate
SMILESCc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1c(F)cccc1F
InChIInChI=1S/C29H27F4N3O2/c1-19-35-26(20-9-13-22(30)14-10-20)27(21-11-15-23(31)16-12-21)36(19)18-5-3-2-4-17-34-29(37)38-28-24(32)7-6-8-25(28)33/h6-16H,2-5,17-18H2,1H3,(H,34,37)
InChIKeyFTFMPYWXZDLNAM-UHFFFAOYSA-N
XLogP7.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The IUPAC name of (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate (CID 10186528) is (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate.
What is the SMILES notation for (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The canonical SMILES for (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate is Cc1nc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)n1CCCCCCNC(=O)Oc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
The InChIKey is FTFMPYWXZDLNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O2/c1-19-35-26(20-9-13-22(30)14-10-20)27(21-11-15-23(31)16-12-21)36(19)18-5-3-2-4-17-34-29(37)38-28-24(32)7-6-8-25(28)33/h6-16H,2-5,17-18H2,1H3,(H,34,37).
What are the key properties of (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate?
(2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate has a molecular weight of 525.55 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl) N-[6-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]hexyl]carbamate is sourced from PubChem (CID 10186528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).