N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

C22H27F3N4O — CID 27122993

IUPACN-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N4O/c1-17-6-3-4-7-18(17)15-27(2)21(30)16-28-10-5-11-29(13-12-28)20-9-8-19(14-26-20)22(23,24)25/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3
InChIKeyAKJTUKAPPLXDSM-UHFFFAOYSA-N
MW420.48 g/mol
LogP3.58
Rot. Bonds5

About N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide

N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 27122993) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
PubChem CID27122993
Molecular FormulaC22H27F3N4O
Molecular Weight420.48 g/mol
Exact Mass420.21
IUPAC NameN-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1ccccc1CN(C)C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H27F3N4O/c1-17-6-3-4-7-18(17)15-27(2)21(30)16-28-10-5-11-29(13-12-28)20-9-8-19(14-26-20)22(23,24)25/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3
InChIKeyAKJTUKAPPLXDSM-UHFFFAOYSA-N
XLogP3.58
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
N-methyl-N-[(1S)-1-phenylethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9347912
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38523304
N,N-dimethyl-4-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetyl]amino]benzamide
CID 26653235
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 55412875
2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 60502631
N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31393085
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide (CID 27122993) is N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is Cc1ccccc1CN(C)C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is AKJTUKAPPLXDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O/c1-17-6-3-4-7-18(17)15-27(2)21(30)16-28-10-5-11-29(13-12-28)20-9-8-19(14-26-20)22(23,24)25/h3-4,6-9,14H,5,10-13,15-16H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide?
N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 420.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 27122993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).