1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

C17H20BrF3N2O2 — CID 163259892

IUPAC1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O2/c1-11(24)23-9-7-13(8-10-23)16(25)22(2)15(17(19,20)21)12-3-5-14(18)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t15-/m0/s1
InChIKeyLWUYYSLKDCPGSL-HNNXBMFYSA-N
MW421.26 g/mol
LogP3.77
Rot. Bonds3

About 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide

1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (PubChem CID 163259892) has the molecular formula C17H20BrF3N2O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
PubChem CID163259892
Molecular FormulaC17H20BrF3N2O2
Molecular Weight421.26 g/mol
Exact Mass420.07
IUPAC Name1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O2/c1-11(24)23-9-7-13(8-10-23)16(25)22(2)15(17(19,20)21)12-3-5-14(18)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t15-/m0/s1
InChIKeyLWUYYSLKDCPGSL-HNNXBMFYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide (CID 163259892) is 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is LWUYYSLKDCPGSL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O2/c1-11(24)23-9-7-13(8-10-23)16(25)22(2)15(17(19,20)21)12-3-5-14(18)6-4-12/h3-6,13,15H,7-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide?
1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 421.26 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 163259892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).