1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

C23H30FN7O — CID 111100645

IUPAC1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ncccc2C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H30FN7O/c24-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(26)28-15-17-3-1-9-27-22(17)31-10-2-4-18(16-31)21(25)32/h1,3,5-9,18H,2,4,10-16H2,(H2,25,32)(H2,26,28)
InChIKeyYKWKEIZFZVLTGS-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.56
Rot. Bonds5

About 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide

1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 111100645) has the molecular formula C23H30FN7O and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID111100645
Molecular FormulaC23H30FN7O
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide
SMILESNC(=O)C1CCCN(c2ncccc2C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H30FN7O/c24-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(26)28-15-17-3-1-9-27-22(17)31-10-2-4-18(16-31)21(25)32/h1,3,5-9,18H,2,4,10-16H2,(H2,25,32)(H2,26,28)
InChIKeyYKWKEIZFZVLTGS-UHFFFAOYSA-N
XLogP1.56
TPSA104.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide (CID 111100645) is 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is NC(=O)C1CCCN(c2ncccc2C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is YKWKEIZFZVLTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN7O/c24-19-5-7-20(8-6-19)29-11-13-30(14-12-29)23(26)28-15-17-3-1-9-27-22(17)31-10-2-4-18(16-31)21(25)32/h1,3,5-9,18H,2,4,10-16H2,(H2,25,32)(H2,26,28).
What are the key properties of 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide?
1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 111100645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).