4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid

C24H26ClN3O2 — CID 88991120

IUPAC4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid
SMILESN#Cc1cc(C(=O)O)ccc1CN1CCC(CN(Cl)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C24H26ClN3O2/c25-28(23-13-22(23)18-4-2-1-3-5-18)15-17-8-10-27(11-9-17)16-20-7-6-19(24(29)30)12-21(20)14-26/h1-7,12,17,22-23H,8-11,13,15-16H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyMOLZJJFIVAASPL-OZAIVSQSSA-N
MW423.94 g/mol
LogP4.48
Rot. Bonds7

About 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid

4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid (PubChem CID 88991120) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid.

Molecular Properties

Compound Name4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid
PubChem CID88991120
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid
SMILESN#Cc1cc(C(=O)O)ccc1CN1CCC(CN(Cl)[C@@H]2CC2c2ccccc2)CC1
InChIInChI=1S/C24H26ClN3O2/c25-28(23-13-22(23)18-4-2-1-3-5-18)15-17-8-10-27(11-9-17)16-20-7-6-19(24(29)30)12-21(20)14-26/h1-7,12,17,22-23H,8-11,13,15-16H2,(H,29,30)/t22?,23-/m1/s1
InChIKeyMOLZJJFIVAASPL-OZAIVSQSSA-N
XLogP4.48
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid?
The IUPAC name of 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid (CID 88991120) is 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid.
What is the SMILES notation for 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid?
The canonical SMILES for 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid is N#Cc1cc(C(=O)O)ccc1CN1CCC(CN(Cl)[C@@H]2CC2c2ccccc2)CC1.
What is the InChIKey of 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid?
The InChIKey is MOLZJJFIVAASPL-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-28(23-13-22(23)18-4-2-1-3-5-18)15-17-8-10-27(11-9-17)16-20-7-6-19(24(29)30)12-21(20)14-26/h1-7,12,17,22-23H,8-11,13,15-16H2,(H,29,30)/t22?,23-/m1/s1.
What are the key properties of 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid?
4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid has a molecular weight of 423.94 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[chloro-[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]-3-cyanobenzoic acid is sourced from PubChem (CID 88991120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).