[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C38H34F8N6O8 — CID 87768539

IUPAC[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C(c1cc([N+](=O)[O-])ccc1OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F5N3O4.C18H16F3N3O4/c21-18(22)12-32-17-6-5-15(28(30)31)11-16(17)19(29)27-9-7-26(8-10-27)14-3-1-13(2-4-14)20(23,24)25;19-18(20,21)12-1-3-13(4-2-12)22-7-9-23(10-8-22)17(26)15-11-14(24(27)28)5-6-16(15)25/h1-6,11,18H,7-10,12H2;1-6,11,25H,7-10H2
InChIKeyLKZVUCRCUZLNEO-UHFFFAOYSA-N
MW854.71 g/mol
LogP7.50
Rot. Bonds9

About [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 87768539) has the molecular formula C38H34F8N6O8 and a molecular weight of 854.71 g/mol. Its IUPAC name is [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID87768539
Molecular FormulaC38H34F8N6O8
Molecular Weight854.71 g/mol
Exact Mass854.23
IUPAC Name[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C(c1cc([N+](=O)[O-])ccc1OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H18F5N3O4.C18H16F3N3O4/c21-18(22)12-32-17-6-5-15(28(30)31)11-16(17)19(29)27-9-7-26(8-10-27)14-3-1-13(2-4-14)20(23,24)25;19-18(20,21)12-1-3-13(4-2-12)22-7-9-23(10-8-22)17(26)15-11-14(24(27)28)5-6-16(15)25/h1-6,11,18H,7-10,12H2;1-6,11,25H,7-10H2
InChIKeyLKZVUCRCUZLNEO-UHFFFAOYSA-N
XLogP7.50
TPSA162.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.71
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 87768539) is [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.O=C(c1cc([N+](=O)[O-])ccc1OCC(F)F)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is LKZVUCRCUZLNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O4.C18H16F3N3O4/c21-18(22)12-32-17-6-5-15(28(30)31)11-16(17)19(29)27-9-7-26(8-10-27)14-3-1-13(2-4-14)20(23,24)25;19-18(20,21)12-1-3-13(4-2-12)22-7-9-23(10-8-22)17(26)15-11-14(24(27)28)5-6-16(15)25/h1-6,11,18H,7-10,12H2;1-6,11,25H,7-10H2.
What are the key properties of [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 854.71 g/mol, XLogP of 7.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87768539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).