4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline

C27H27F2N3O2 — CID 142881602

IUPAC4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline
SMILESNc1ccc(CCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27F2N3O2/c28-23-8-4-20(5-9-23)27(21-6-10-24(29)11-7-21)22-13-16-31(17-14-22)15-1-2-19-3-12-25(30)26(18-19)32(33)34/h3-12,18H,1-2,13-17,30H2
InChIKeyCTCOCSZPPFEGBO-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.99
Rot. Bonds7

About 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline

4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline (PubChem CID 142881602) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline
PubChem CID142881602
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline
SMILESNc1ccc(CCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27F2N3O2/c28-23-8-4-20(5-9-23)27(21-6-10-24(29)11-7-21)22-13-16-31(17-14-22)15-1-2-19-3-12-25(30)26(18-19)32(33)34/h3-12,18H,1-2,13-17,30H2
InChIKeyCTCOCSZPPFEGBO-UHFFFAOYSA-N
XLogP5.99
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[4-[1-(4-fluorophenyl)ethylidene]piperidin-1-yl]propyl]benzene-1,2-diamine
CID 142881597
1-[2-(4-amino-3-nitrophenyl)ethyl]piperidin-4-one
CID 19045339
4-(azepan-1-ylmethyl)-2-nitroaniline
CID 62184254
4-[(4-fluorophenyl)-phenylmethylidene]-1-propylpiperidine
CID 123768930
N,N-dimethyl-4-[3-(4-methylpiperazin-1-yl)propyl]-2-nitroaniline
CID 170862646
N-[2-(4-amino-3-nitrophenyl)ethyl]-3,4-difluorobenzamide
CID 67494921
4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
(3S)-3-amino-1-[2-(4-amino-3-nitrophenyl)ethyl]pyrrolidin-2-one
CID 20680709
(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
4-amino-N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 60698538
N-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]benzamide
CID 10598845
(4-amino-3-nitrophenyl)methanethiol
CID 21319287

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline?
The IUPAC name of 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline (CID 142881602) is 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline.
What is the SMILES notation for 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline?
The canonical SMILES for 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline is Nc1ccc(CCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline?
The InChIKey is CTCOCSZPPFEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c28-23-8-4-20(5-9-23)27(21-6-10-24(29)11-7-21)22-13-16-31(17-14-22)15-1-2-19-3-12-25(30)26(18-19)32(33)34/h3-12,18H,1-2,13-17,30H2.
What are the key properties of 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline?
4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline has a molecular weight of 463.53 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-nitroaniline is sourced from PubChem (CID 142881602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).