5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid

C23H26ClFN6O2 — CID 121410354

IUPAC5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)c(C(=O)O)c3)CC2)n[nH]1
InChIInChI=1S/C23H26ClFN6O2/c24-17-4-1-15(2-5-17)7-10-31(14-16-3-6-20(25)19(13-16)21(32)33)18-8-11-30(12-9-18)23-27-22(26)28-29-23/h1-6,13,18H,7-12,14H2,(H,32,33)(H3,26,27,28,29)
InChIKeyZNTUBIGEPCVHNS-UHFFFAOYSA-N
MW472.95 g/mol
LogP3.59
Rot. Bonds8

About 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid

5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 121410354) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID121410354
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Name5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
SMILESNc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)c(C(=O)O)c3)CC2)n[nH]1
InChIInChI=1S/C23H26ClFN6O2/c24-17-4-1-15(2-5-17)7-10-31(14-16-3-6-20(25)19(13-16)21(32)33)18-8-11-30(12-9-18)23-27-22(26)28-29-23/h1-6,13,18H,7-12,14H2,(H,32,33)(H3,26,27,28,29)
InChIKeyZNTUBIGEPCVHNS-UHFFFAOYSA-N
XLogP3.59
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid (CID 121410354) is 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3ccc(F)c(C(=O)O)c3)CC2)n[nH]1.
What is the InChIKey of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is ZNTUBIGEPCVHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c24-17-4-1-15(2-5-17)7-10-31(14-16-3-6-20(25)19(13-16)21(32)33)18-8-11-30(12-9-18)23-27-22(26)28-29-23/h1-6,13,18H,7-12,14H2,(H,32,33)(H3,26,27,28,29).
What are the key properties of 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 472.95 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 121410354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).