N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

C16H20F3N3O2 — CID 119060918

IUPACN-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C16H20F3N3O2/c1-12-4-2-5-13(10-12)11-20-15(24)22-7-3-6-21(8-9-22)14(23)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,24)
InChIKeyRFSLEFKENCFYQB-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.30
Rot. Bonds2

About N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 119060918) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
PubChem CID119060918
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC NameN-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCc1cccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C16H20F3N3O2/c1-12-4-2-5-13(10-12)11-20-15(24)22-7-3-6-21(8-9-22)14(23)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,24)
InChIKeyRFSLEFKENCFYQB-UHFFFAOYSA-N
XLogP2.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958363
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanamide
CID 108958742
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
N-[(3-methylphenyl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carboxamide
CID 119063057
N-[(4-cyanophenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 122567884
N-[(3-methylphenyl)methyl]-4-(2-methylsulfanylethyl)piperazine-1-carboxamide
CID 119063808
4-(5-chloro-2-methylphenyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106958
4-[2-(4-chlorophenyl)ethyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106931
N-(2,2-dimethylpropyl)-4-[3-(3-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811784
1-N,4-N-bis[(3-fluoro-4-methylphenyl)methyl]-1,4-diazepane-1,4-dicarboxamide
CID 30886315
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (CID 119060918) is N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is Cc1cccc(CNC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is RFSLEFKENCFYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-12-4-2-5-13(10-12)11-20-15(24)22-7-3-6-21(8-9-22)14(23)16(17,18)19/h2,4-5,10H,3,6-9,11H2,1H3,(H,20,24).
What are the key properties of N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 119060918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).