5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline

C24H30Cl2FN5O2 — CID 58767655

About 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline

5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline (PubChem CID 58767655) has the molecular formula C24H30Cl2FN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline.

Molecular Properties

• Compound Name: 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline
• PubChem CID: 58767655
• Molecular Formula: C24H30Cl2FN5O2
• Molecular Weight: 510.44 g/mol
• Exact Mass: 509.18
• IUPAC Name: 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline
• SMILES: CC[C@H]1CN(c2cc([N+](=O)[O-])c(N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C24H30Cl2FN5O2/c1-2-18-15-30(23-13-24(32(33)34)22(28)12-20(23)26)9-10-31(18)19-5-7-29(8-6-19)14-16-3-4-17(25)11-21(16)27/h3-4,11-13,18-19H,2,5-10,14-15,28H2,1H3/t18-/m0/s1
• InChIKey: SLCYQLLCDBEQAQ-SFHVURJKSA-N
• XLogP: 5.19
• TPSA: 78.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline?

The IUPAC name of 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline (CID 58767655) is 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline.

What is the SMILES notation for 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline?

The canonical SMILES for 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline is CC[C@H]1CN(c2cc([N+](=O)[O-])c(N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline?

The InChIKey is SLCYQLLCDBEQAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30Cl2FN5O2/c1-2-18-15-30(23-13-24(32(33)34)22(28)12-20(23)26)9-10-31(18)19-5-7-29(8-6-19)14-16-3-4-17(25)11-21(16)27/h3-4,11-13,18-19H,2,5-10,14-15,28H2,1H3/t18-/m0/s1.

What are the key properties of 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline?

5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline has a molecular weight of 510.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2-nitroaniline is sourced from PubChem (CID 58767655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).