2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

C29H35ClF3N3O2 — CID 135360676

IUPAC2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(C)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C29H35ClF3N3O2/c1-28(29(31,32)33,22-7-5-4-6-8-22)27(38)36-17-13-21(14-18-36)20-11-15-35(16-12-20)23-9-10-24(25(30)19-23)26(37)34(2)3/h4-10,19-21H,11-18H2,1-3H3
InChIKeyWKAQHZIBAZQYJY-UHFFFAOYSA-N
MW550.07 g/mol
LogP6.02
Rot. Bonds5

About 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide

2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (PubChem CID 135360676) has the molecular formula C29H35ClF3N3O2 and a molecular weight of 550.07 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
PubChem CID135360676
Molecular FormulaC29H35ClF3N3O2
Molecular Weight550.07 g/mol
Exact Mass549.24
IUPAC Name2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
SMILESCN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(C)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C29H35ClF3N3O2/c1-28(29(31,32)33,22-7-5-4-6-8-22)27(38)36-17-13-21(14-18-36)20-11-15-35(16-12-20)23-9-10-24(25(30)19-23)26(37)34(2)3/h4-10,19-21H,11-18H2,1-3H3
InChIKeyWKAQHZIBAZQYJY-UHFFFAOYSA-N
XLogP6.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.07
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The IUPAC name of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide (CID 135360676) is 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is CN(C)C(=O)c1ccc(N2CCC(C3CCN(C(=O)C(C)(c4ccccc4)C(F)(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
The InChIKey is WKAQHZIBAZQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClF3N3O2/c1-28(29(31,32)33,22-7-5-4-6-8-22)27(38)36-17-13-21(14-18-36)20-11-15-35(16-12-20)23-9-10-24(25(30)19-23)26(37)34(2)3/h4-10,19-21H,11-18H2,1-3H3.
What are the key properties of 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide?
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide has a molecular weight of 550.07 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide is sourced from PubChem (CID 135360676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).