N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

C21H23Cl2FN2O — CID 25439790

IUPACN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O/c1-14(17-11-20(24)19(23)12-18(17)22)25-21(27)16-7-5-15(6-8-16)13-26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyCCJKHLQVJYFQTG-AWEZNQCLSA-N
MW409.33 g/mol
LogP5.61
Rot. Bonds5

About N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide

N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide (PubChem CID 25439790) has the molecular formula C21H23Cl2FN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
PubChem CID25439790
Molecular FormulaC21H23Cl2FN2O
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC NameN-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
SMILESC[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2FN2O/c1-14(17-11-20(24)19(23)12-18(17)22)25-21(27)16-7-5-15(6-8-16)13-26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyCCJKHLQVJYFQTG-AWEZNQCLSA-N
XLogP5.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-(2-piperidin-1-ylethyl)urea
CID 55770177
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(2-methylpropanoylamino)benzamide
CID 112819236
N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 133186501
1-[(2-chlorophenyl)methyl]-N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 25440796
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 133188888
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-5-methylfuran-2-carboxamide
CID 112764235
N-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 112764223
N-[1-(4-methoxyphenyl)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 53281706
1-[1-(2,4-dichloro-5-fluorophenyl)ethyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 55922918
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The IUPAC name of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide (CID 25439790) is N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide is C[C@H](NC(=O)c1ccc(CN2CCCCC2)cc1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide?
The InChIKey is CCJKHLQVJYFQTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23Cl2FN2O/c1-14(17-11-20(24)19(23)12-18(17)22)25-21(27)16-7-5-15(6-8-16)13-26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide?
N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide has a molecular weight of 409.33 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide is sourced from PubChem (CID 25439790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).