4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine

C24H19F5N2O — CID 142144600

IUPAC4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3=CC=C(OCC(F)(F)F)N=CC3)cc2)CC1
InChIInChI=1S/C24H19F5N2O/c25-18-2-1-3-19(26)23(18)21-10-9-20(31-21)17-6-4-15(5-7-17)16-8-11-22(30-13-12-16)32-14-24(27,28)29/h1-8,11,13,20H,9-10,12,14H2
InChIKeyQVSUTWIXXLQBTF-UHFFFAOYSA-N
MW446.42 g/mol
LogP6.57
Rot. Bonds5

About 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine

4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine (PubChem CID 142144600) has the molecular formula C24H19F5N2O and a molecular weight of 446.42 g/mol. Its IUPAC name is 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine.

Molecular Properties

Compound Name4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine
PubChem CID142144600
Molecular FormulaC24H19F5N2O
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3=CC=C(OCC(F)(F)F)N=CC3)cc2)CC1
InChIInChI=1S/C24H19F5N2O/c25-18-2-1-3-19(26)23(18)21-10-9-20(31-21)17-6-4-15(5-7-17)16-8-11-22(30-13-12-16)32-14-24(27,28)29/h1-8,11,13,20H,9-10,12,14H2
InChIKeyQVSUTWIXXLQBTF-UHFFFAOYSA-N
XLogP6.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine?
The IUPAC name of 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine (CID 142144600) is 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine.
What is the SMILES notation for 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine?
The canonical SMILES for 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine is Fc1cccc(F)c1C1=NC(c2ccc(C3=CC=C(OCC(F)(F)F)N=CC3)cc2)CC1.
What is the InChIKey of 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine?
The InChIKey is QVSUTWIXXLQBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N2O/c25-18-2-1-3-19(26)23(18)21-10-9-20(31-21)17-6-4-15(5-7-17)16-8-11-22(30-13-12-16)32-14-24(27,28)29/h1-8,11,13,20H,9-10,12,14H2.
What are the key properties of 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine?
4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine has a molecular weight of 446.42 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-7-(2,2,2-trifluoroethoxy)-3H-azepine is sourced from PubChem (CID 142144600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).