5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide

C23H28ClN3O2 — CID 1066160

IUPAC5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H28ClN3O2/c1-16(24)22(28)26-19-11-12-21(27-13-7-4-8-14-27)20(15-19)23(29)25-17(2)18-9-5-3-6-10-18/h3,5-6,9-12,15-17H,4,7-8,13-14H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1
InChIKeyFTMWUVAAPARLSD-IRXDYDNUSA-N
MW413.95 g/mol
LogP4.73
Rot. Bonds6

About 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide

5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide (PubChem CID 1066160) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
PubChem CID1066160
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C23H28ClN3O2/c1-16(24)22(28)26-19-11-12-21(27-13-7-4-8-14-27)20(15-19)23(29)25-17(2)18-9-5-3-6-10-18/h3,5-6,9-12,15-17H,4,7-8,13-14H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1
InChIKeyFTMWUVAAPARLSD-IRXDYDNUSA-N
XLogP4.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S)-2-chloropropanoyl]amino]-2-(4-methylpiperidin-1-yl)-N-[(1S)-1-phenylethyl]benzamide
CID 1063492
5-benzamido-N-[(1S)-1-phenylethyl]-2-pyrrolidin-1-ylbenzamide
CID 1063350
5-(2,2-dimethylpropanoylamino)-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302250
5-(cyclopentanecarbonylamino)-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 4302444
5-(3,3-dimethylbutanoylamino)-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 1066129
5-[(3-chloro-2,2-dimethylpropanoyl)amino]-N-(1-phenylethyl)-2-pyrrolidin-1-ylbenzamide
CID 3959596
5-[(2,2-dichloroacetyl)amino]-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 4299183
5-[(2,6-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3965125
5-[(2,4-dimethylphenyl)carbamoylamino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4544278
5-[(4-methoxybenzoyl)amino]-N-(1-phenylethyl)-2-piperidin-1-ylbenzamide
CID 4302536
5-[(4-ethoxyphenyl)carbamoylamino]-N-[(1R)-1-phenylethyl]-2-piperidin-1-ylbenzamide
CID 93099771
5-(cyclohexanecarbonylamino)-2-(4-methylpiperidin-1-yl)-N-(1-phenylethyl)benzamide
CID 3689209

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The IUPAC name of 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide (CID 1066160) is 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The canonical SMILES for 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide is C[C@H](Cl)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
The InChIKey is FTMWUVAAPARLSD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-16(24)22(28)26-19-11-12-21(27-13-7-4-8-14-27)20(15-19)23(29)25-17(2)18-9-5-3-6-10-18/h3,5-6,9-12,15-17H,4,7-8,13-14H2,1-2H3,(H,25,29)(H,26,28)/t16-,17-/m0/s1.
What are the key properties of 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide?
5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide has a molecular weight of 413.95 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-chloropropanoyl]amino]-N-[(1S)-1-phenylethyl]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 1066160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).