N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide

C21H23Cl2FN2O2 — CID 55769862

IUPACN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCC(NC(=O)N1CCC(C(O)c2ccccc2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O2/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(28)26-9-7-15(8-10-26)20(27)14-5-3-2-4-6-14/h2-6,11-13,15,20,27H,7-10H2,1H3,(H,25,28)
InChIKeyBJFAHOPIVUYMIH-UHFFFAOYSA-N
MW425.33 g/mol
LogP5.35
Rot. Bonds4

About N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide

N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide (PubChem CID 55769862) has the molecular formula C21H23Cl2FN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
PubChem CID55769862
Molecular FormulaC21H23Cl2FN2O2
Molecular Weight425.33 g/mol
Exact Mass424.11
IUPAC NameN-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide
SMILESCC(NC(=O)N1CCC(C(O)c2ccccc2)CC1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O2/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(28)26-9-7-15(8-10-26)20(27)14-5-3-2-4-6-14/h2-6,11-13,15,20,27H,7-10H2,1H3,(H,25,28)
InChIKeyBJFAHOPIVUYMIH-UHFFFAOYSA-N
XLogP5.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N-(2,4-dichlorobenzyl)-4-hydroxypiperidine-1-carboxamide
CID 24748090
N-(2,4-dichlorobenzyl)-4-hydroxy-4-phenylpiperidine-1-carboxamide
CID 24748125
1-(2-(1-(Bis(2-chlorophenyl)methyl)-4-hydroxypiperidin-4-yl)benzyl)-3-methylurea
CID 44430079
1-(2-(1-(Bis(2-chlorophenyl)methyl)-4-hydroxypiperidin-4-yl)benzyl)-3-ethylurea
CID 44430080
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(1-ethylpiperidin-4-yl)urea
CID 75435597
(S)-3-{3-[(p-chlorophenyl)methyl]ureido}-1-phenyl-1-propanol
CID 96006663
(4R)-1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 59627233
1-[(1S)-1-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 68734119
1-[1-(4-Chlorophenyl)ethyl]-4-(4-fluorophenyl)-4-(3-hydroxypropyl)-1,3-diazinan-2-one
CID 68783917
1-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 69043785
3-[1-[2,3-Dichloro-4-[3-fluoro-5-(hydroxymethyl)phenyl]phenyl]ethyl]-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 118354373
1-(1-Acetylpiperidin-4-yl)-3-[(2-chloro-5-fluorophenyl)-(3-hydroxycyclohexyl)methyl]urea
CID 170579773

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide (CID 55769862) is N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide is CC(NC(=O)N1CCC(C(O)c2ccccc2)CC1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide?
The InChIKey is BJFAHOPIVUYMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O2/c1-13(16-11-19(24)18(23)12-17(16)22)25-21(28)26-9-7-15(8-10-26)20(27)14-5-3-2-4-6-14/h2-6,11-13,15,20,27H,7-10H2,1H3,(H,25,28).
What are the key properties of N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide?
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide has a molecular weight of 425.33 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-[hydroxy(phenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 55769862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).