1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

C30H27F2N3O3 — CID 22978456

IUPAC1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1c(F)cccc1F
InChIInChI=1S/C30H27F2N3O3/c1-20(28-26(31)14-8-15-27(28)32)38-30(37)35-19-21-9-2-3-11-23(21)24-12-4-5-13-25(24)29(36)34-18-16-22-10-6-7-17-33-22/h2-15,17,20H,16,18-19H2,1H3,(H,34,36)(H,35,37)
InChIKeyKVALNZFAULXDFB-UHFFFAOYSA-N
MW515.56 g/mol
LogP5.99
Rot. Bonds9

About 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate

1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (PubChem CID 22978456) has the molecular formula C30H27F2N3O3 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
PubChem CID22978456
Molecular FormulaC30H27F2N3O3
Molecular Weight515.56 g/mol
Exact Mass515.20
IUPAC Name1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate
SMILESCC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1c(F)cccc1F
InChIInChI=1S/C30H27F2N3O3/c1-20(28-26(31)14-8-15-27(28)32)38-30(37)35-19-21-9-2-3-11-23(21)24-12-4-5-13-25(24)29(36)34-18-16-22-10-6-7-17-33-22/h2-15,17,20H,16,18-19H2,1H3,(H,34,36)(H,35,37)
InChIKeyKVALNZFAULXDFB-UHFFFAOYSA-N
XLogP5.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate (CID 22978456) is 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is CC(OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
The InChIKey is KVALNZFAULXDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3/c1-20(28-26(31)14-8-15-27(28)32)38-30(37)35-19-21-9-2-3-11-23(21)24-12-4-5-13-25(24)29(36)34-18-16-22-10-6-7-17-33-22/h2-15,17,20H,16,18-19H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate?
1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate has a molecular weight of 515.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)ethyl N-[[2-[2-(2-pyridin-2-ylethylcarbamoyl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).