N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide

C27H34FN3O2 — CID 42464202

IUPACN-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide
SMILESC=CCC(O)(CC=C)CNC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1
InChIInChI=1S/C27H34FN3O2/c1-3-15-27(33,16-4-2)20-30-23-13-17-31(18-14-23)24-11-9-21(10-12-24)26(32)29-19-22-7-5-6-8-25(22)28/h3-12,23,30,33H,1-2,13-20H2,(H,29,32)
InChIKeyYCZUINYNYSTYEK-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.20
Rot. Bonds11

About N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide

N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide (PubChem CID 42464202) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide
PubChem CID42464202
Molecular FormulaC27H34FN3O2
Molecular Weight451.59 g/mol
Exact Mass451.26
IUPAC NameN-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide
SMILESC=CCC(O)(CC=C)CNC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1
InChIInChI=1S/C27H34FN3O2/c1-3-15-27(33,16-4-2)20-30-23-13-17-31(18-14-23)24-11-9-21(10-12-24)26(32)29-19-22-7-5-6-8-25(22)28/h3-12,23,30,33H,1-2,13-20H2,(H,29,32)
InChIKeyYCZUINYNYSTYEK-UHFFFAOYSA-N
XLogP4.20
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-fluorophenyl)methyl]-4-[4-[[(1R)-1-(2-methyl-1,3-thiazol-4-yl)ethyl]amino]piperidin-1-yl]benzamide
CID 42367841
N-[(2-fluorophenyl)methyl]-4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzamide
CID 46157742
N-[(2-ethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111540046
2-(2-fluorophenyl)-N-(1-phenylpiperidin-4-yl)acetamide
CID 110735879
N-(2-hydroxy-2-prop-2-enylpent-4-enyl)benzamide
CID 23007822
N-[(2-fluorophenyl)methyl]-2-[4-[(4-nitrobenzoyl)amino]piperidin-1-yl]benzamide
CID 46037850
4-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]benzamide
CID 8870691
4-N-tert-butyl-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 48847731
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113107500
N-[(2-fluorophenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)pyrimidine-5-carboxamide
CID 109256979

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide (CID 42464202) is N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide is C=CCC(O)(CC=C)CNC1CCN(c2ccc(C(=O)NCc3ccccc3F)cc2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide?
The InChIKey is YCZUINYNYSTYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-3-15-27(33,16-4-2)20-30-23-13-17-31(18-14-23)24-11-9-21(10-12-24)26(32)29-19-22-7-5-6-8-25(22)28/h3-12,23,30,33H,1-2,13-20H2,(H,29,32).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide?
N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide has a molecular weight of 451.59 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-[4-[(2-hydroxy-2-prop-2-enylpent-4-enyl)amino]piperidin-1-yl]benzamide is sourced from PubChem (CID 42464202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).