4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline

C26H25Cl2FN4O4 — CID 86652663

IUPAC4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline
SMILESCC(C)(C)Nc1ccc(N2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)CC[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C26H25Cl2FN4O4/c1-26(2,3)30-21-9-6-17(14-20(21)29)31-22(15-4-7-18(27)24(12-15)32(34)35)10-11-23(31)16-5-8-19(28)25(13-16)33(36)37/h4-9,12-14,22-23,30H,10-11H2,1-3H3/t22-,23-/m1/s1
InChIKeyALTLGPVPDQFBOP-DHIUTWEWSA-N
MW547.41 g/mol
LogP8.24
Rot. Bonds6

About 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline

4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline (PubChem CID 86652663) has the molecular formula C26H25Cl2FN4O4 and a molecular weight of 547.41 g/mol. Its IUPAC name is 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline
PubChem CID86652663
Molecular FormulaC26H25Cl2FN4O4
Molecular Weight547.41 g/mol
Exact Mass546.12
IUPAC Name4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline
SMILESCC(C)(C)Nc1ccc(N2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)CC[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C26H25Cl2FN4O4/c1-26(2,3)30-21-9-6-17(14-20(21)29)31-22(15-4-7-18(27)24(12-15)32(34)35)10-11-23(31)16-5-8-19(28)25(13-16)33(36)37/h4-9,12-14,22-23,30H,10-11H2,1-3H3/t22-,23-/m1/s1
InChIKeyALTLGPVPDQFBOP-DHIUTWEWSA-N
XLogP8.24
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.41
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline?
The IUPAC name of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline (CID 86652663) is 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline.
What is the SMILES notation for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline?
The canonical SMILES for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline is CC(C)(C)Nc1ccc(N2[C@@H](c3ccc(Cl)c([N+](=O)[O-])c3)CC[C@@H]2c2ccc(Cl)c([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline?
The InChIKey is ALTLGPVPDQFBOP-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O4/c1-26(2,3)30-21-9-6-17(14-20(21)29)31-22(15-4-7-18(27)24(12-15)32(34)35)10-11-23(31)16-5-8-19(28)25(13-16)33(36)37/h4-9,12-14,22-23,30H,10-11H2,1-3H3/t22-,23-/m1/s1.
What are the key properties of 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline?
4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline has a molecular weight of 547.41 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5R)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidin-1-yl]-N-tert-butyl-2-fluoroaniline is sourced from PubChem (CID 86652663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).