4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide

C16H22F3N3O — CID 75500148

IUPAC4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2cccc(CCC(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c1-21-8-3-9-22(11-10-21)15(23)20-14-5-2-4-13(12-14)6-7-16(17,18)19/h2,4-5,12H,3,6-11H2,1H3,(H,20,23)
InChIKeyLEXRIIZTKLKMFI-UHFFFAOYSA-N
MW329.37 g/mol
LogP3.35
Rot. Bonds3

About 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide

4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide (PubChem CID 75500148) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
PubChem CID75500148
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2cccc(CCC(F)(F)F)c2)CC1
InChIInChI=1S/C16H22F3N3O/c1-21-8-3-9-22(11-10-21)15(23)20-14-5-2-4-13(12-14)6-7-16(17,18)19/h2,4-5,12H,3,6-11H2,1H3,(H,20,23)
InChIKeyLEXRIIZTKLKMFI-UHFFFAOYSA-N
XLogP3.35
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)phenyl]-4-methylpiperazine-1-carboxamide
CID 43133032
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
CID 115339440
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
4-(2-hydroxyethyl)-N-[3-(2,2,2-trifluoroethyl)phenyl]piperazine-1-carboxamide
CID 71916532
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
3-amino-N-[3-(3,3,3-trifluoropropyl)phenyl]propanamide
CID 119343965
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
3-[3-(piperazine-1-carbonylamino)phenyl]propanoic acid
CID 115340755
1-amino-N-[3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]cyclohexane-1-carboxamide
CID 119899053

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide (CID 75500148) is 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2cccc(CCC(F)(F)F)c2)CC1.
What is the InChIKey of 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide?
The InChIKey is LEXRIIZTKLKMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-21-8-3-9-22(11-10-21)15(23)20-14-5-2-4-13(12-14)6-7-16(17,18)19/h2,4-5,12H,3,6-11H2,1H3,(H,20,23).
What are the key properties of 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide?
4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide has a molecular weight of 329.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75500148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).