4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine

C26H23Cl2FN4O5 — CID 76708840

IUPAC4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(N3CCOCC3)c(F)c2)ccc1Cl
InChIInChI=1S/C26H23Cl2FN4O5/c27-19-4-1-16(13-25(19)32(34)35)22-7-8-23(17-2-5-20(28)26(14-17)33(36)37)31(22)18-3-6-24(21(29)15-18)30-9-11-38-12-10-30/h1-6,13-15,22-23H,7-12H2
InChIKeyYDILYGVBAMETJX-UHFFFAOYSA-N
MW561.40 g/mol
LogP6.87
Rot. Bonds6

About 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine

4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine (PubChem CID 76708840) has the molecular formula C26H23Cl2FN4O5 and a molecular weight of 561.40 g/mol. Its IUPAC name is 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
PubChem CID76708840
Molecular FormulaC26H23Cl2FN4O5
Molecular Weight561.40 g/mol
Exact Mass560.10
IUPAC Name4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine
SMILESO=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(N3CCOCC3)c(F)c2)ccc1Cl
InChIInChI=1S/C26H23Cl2FN4O5/c27-19-4-1-16(13-25(19)32(34)35)22-7-8-23(17-2-5-20(28)26(14-17)33(36)37)31(22)18-3-6-24(21(29)15-18)30-9-11-38-12-10-30/h1-6,13-15,22-23H,7-12H2
InChIKeyYDILYGVBAMETJX-UHFFFAOYSA-N
XLogP6.87
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.40
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine (CID 76708840) is 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine is O=[N+]([O-])c1cc(C2CCC(c3ccc(Cl)c([N+](=O)[O-])c3)N2c2ccc(N3CCOCC3)c(F)c2)ccc1Cl.
What is the InChIKey of 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine?
The InChIKey is YDILYGVBAMETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O5/c27-19-4-1-16(13-25(19)32(34)35)22-7-8-23(17-2-5-20(28)26(14-17)33(36)37)31(22)18-3-6-24(21(29)15-18)30-9-11-38-12-10-30/h1-6,13-15,22-23H,7-12H2.
What are the key properties of 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine?
4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine has a molecular weight of 561.40 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-2-fluorophenyl]morpholine is sourced from PubChem (CID 76708840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).