[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone

C28H36FN5O2 — CID 163230013

IUPAC[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
SMILESCN1CCN(N=Cc2cc(C(=O)N3CCC(c4ccc(N5CCCC5)cc4)CC3)cc(F)c2O)CC1
InChIInChI=1S/C28H36FN5O2/c1-31-14-16-34(17-15-31)30-20-24-18-23(19-26(29)27(24)35)28(36)33-12-8-22(9-13-33)21-4-6-25(7-5-21)32-10-2-3-11-32/h4-7,18-20,22,35H,2-3,8-17H2,1H3
InChIKeyLEZNYGQGMZHAKH-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.73
Rot. Bonds5

About [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone

[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone (PubChem CID 163230013) has the molecular formula C28H36FN5O2 and a molecular weight of 493.63 g/mol. Its IUPAC name is [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
PubChem CID163230013
Molecular FormulaC28H36FN5O2
Molecular Weight493.63 g/mol
Exact Mass493.29
IUPAC Name[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone
SMILESCN1CCN(N=Cc2cc(C(=O)N3CCC(c4ccc(N5CCCC5)cc4)CC3)cc(F)c2O)CC1
InChIInChI=1S/C28H36FN5O2/c1-31-14-16-34(17-15-31)30-20-24-18-23(19-26(29)27(24)35)28(36)33-12-8-22(9-13-33)21-4-6-25(7-5-21)32-10-2-3-11-32/h4-7,18-20,22,35H,2-3,8-17H2,1H3
InChIKeyLEZNYGQGMZHAKH-UHFFFAOYSA-N
XLogP3.73
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone (CID 163230013) is [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone is CN1CCN(N=Cc2cc(C(=O)N3CCC(c4ccc(N5CCCC5)cc4)CC3)cc(F)c2O)CC1.
What is the InChIKey of [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone?
The InChIKey is LEZNYGQGMZHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2/c1-31-14-16-34(17-15-31)30-20-24-18-23(19-26(29)27(24)35)28(36)33-12-8-22(9-13-33)21-4-6-25(7-5-21)32-10-2-3-11-32/h4-7,18-20,22,35H,2-3,8-17H2,1H3.
What are the key properties of [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone?
[3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone has a molecular weight of 493.63 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-hydroxy-5-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-[4-(4-pyrrolidin-1-ylphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 163230013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).