N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide

C22H26F3N5O2 — CID 26653235

IUPACN,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N5O2/c1-28(2)21(32)16-4-7-18(8-5-16)27-20(31)15-29-10-3-11-30(13-12-29)19-9-6-17(14-26-19)22(23,24)25/h4-9,14H,3,10-13,15H2,1-2H3,(H,27,31)
InChIKeyOTQCDBDOCDEDIZ-UHFFFAOYSA-N
MW449.48 g/mol
LogP2.95
Rot. Bonds5

About N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide

N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide (PubChem CID 26653235) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
PubChem CID26653235
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC NameN,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C22H26F3N5O2/c1-28(2)21(32)16-4-7-18(8-5-16)27-20(31)15-29-10-3-11-30(13-12-29)19-9-6-17(14-26-19)22(23,24)25/h4-9,14H,3,10-13,15H2,1-2H3,(H,27,31)
InChIKeyOTQCDBDOCDEDIZ-UHFFFAOYSA-N
XLogP2.95
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 17490881
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
N-(4-butan-2-ylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 42913960
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652873
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide?
The IUPAC name of N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide (CID 26653235) is N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide is CN(C)C(=O)c1ccc(NC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide?
The InChIKey is OTQCDBDOCDEDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-28(2)21(32)16-4-7-18(8-5-16)27-20(31)15-29-10-3-11-30(13-12-29)19-9-6-17(14-26-19)22(23,24)25/h4-9,14H,3,10-13,15H2,1-2H3,(H,27,31).
What are the key properties of N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide?
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide has a molecular weight of 449.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 26653235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).