N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C22H34F3N5O — CID 78890870

IUPACN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H34F3N5O/c1-2-27-10-12-28(13-11-27)17-20-7-4-3-6-19(20)16-26-21(31)30-9-5-8-29(14-15-30)18-22(23,24)25/h3-4,6-7H,2,5,8-18H2,1H3,(H,26,31)
InChIKeyGVWDQANBQFSWNT-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.60
Rot. Bonds6

About N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 78890870) has the molecular formula C22H34F3N5O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID78890870
Molecular FormulaC22H34F3N5O
Molecular Weight441.54 g/mol
Exact Mass441.27
IUPAC NameN-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCCN1CCN(Cc2ccccc2CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1
InChIInChI=1S/C22H34F3N5O/c1-2-27-10-12-28(13-11-27)17-20-7-4-3-6-19(20)16-26-21(31)30-9-5-8-29(14-15-30)18-22(23,24)25/h3-4,6-7H,2,5,8-18H2,1H3,(H,26,31)
InChIKeyGVWDQANBQFSWNT-UHFFFAOYSA-N
XLogP2.60
TPSA42.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55715142
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 47029367
N-[(1-phenylcyclopropyl)methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87003007
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472230
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 78889597
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78891585
2,6-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]morpholine-4-carboxamide
CID 51291268
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-oxo-6-(trifluoromethyl)piperidine-3-carboxamide
CID 112829490

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 78890870) is N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CCN1CCN(Cc2ccccc2CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1.
What is the InChIKey of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is GVWDQANBQFSWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O/c1-2-27-10-12-28(13-11-27)17-20-7-4-3-6-19(20)16-26-21(31)30-9-5-8-29(14-15-30)18-22(23,24)25/h3-4,6-7H,2,5,8-18H2,1H3,(H,26,31).
What are the key properties of N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 78890870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).