N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C22H27F3N4O2 — CID 5165836

IUPACN-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c(C)n1C
InChIInChI=1S/C22H27F3N4O2/c1-15-13-17(16(2)27(15)3)21(31)29-10-6-9-28(11-12-29)14-20(30)26-19-8-5-4-7-18(19)22(23,24)25/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H,26,30)
InChIKeyBUHIIUOZTYFICV-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.45
Rot. Bonds4

About N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 5165836) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID5165836
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c(C)n1C
InChIInChI=1S/C22H27F3N4O2/c1-15-13-17(16(2)27(15)3)21(31)29-10-6-9-28(11-12-29)14-20(30)26-19-8-5-4-7-18(19)22(23,24)25/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H,26,30)
InChIKeyBUHIIUOZTYFICV-UHFFFAOYSA-N
XLogP3.45
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39760038
N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3793476
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24641990
N-(2,6-dimethylphenyl)-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 74226449
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 5165836) is N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is Cc1cc(C(=O)N2CCCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)c(C)n1C.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is BUHIIUOZTYFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-15-13-17(16(2)27(15)3)21(31)29-10-6-9-28(11-12-29)14-20(30)26-19-8-5-4-7-18(19)22(23,24)25/h4-5,7-8,13H,6,9-12,14H2,1-3H3,(H,26,30).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 436.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 5165836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).