2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

C18H24F3N3O2 — CID 87021855

IUPAC2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O2/c1-3-16(25)24-10-6-9-23(11-12-24)13(2)17(26)22-15-8-5-4-7-14(15)18(19,20)21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,22,26)
InChIKeyYUPWOLVDVGTLLT-UHFFFAOYSA-N
MW371.40 g/mol
LogP2.98
Rot. Bonds4

About 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide

2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 87021855) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID87021855
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C18H24F3N3O2/c1-3-16(25)24-10-6-9-23(11-12-24)13(2)17(26)22-15-8-5-4-7-14(15)18(19,20)21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,22,26)
InChIKeyYUPWOLVDVGTLLT-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 24506631
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46563153
2-(4-propanoyl-1,4-diazepan-1-yl)-N-pyrimidin-2-ylpropanamide
CID 78904136
2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55565664
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55498397
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 110891614
N-(3-chlorophenyl)-2-(4-propanoyl-1,4-diazepan-1-yl)propanamide
CID 87021789
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 9430320
N-[2-(trifluoromethyl)phenyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propanamide
CID 24507173
N-(2-methylsulfanylphenyl)-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]propanamide
CID 55627241
1-[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]piperidine-4-carboxamide
CID 9443539

Frequently Asked Questions

What is the IUPAC name of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide (CID 87021855) is 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide is CCC(=O)N1CCCN(C(C)C(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is YUPWOLVDVGTLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-3-16(25)24-10-6-9-23(11-12-24)13(2)17(26)22-15-8-5-4-7-14(15)18(19,20)21/h4-5,7-8,13H,3,6,9-12H2,1-2H3,(H,22,26).
What are the key properties of 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide?
2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 371.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propanoyl-1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87021855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).