4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

C24H24F3N3O2 — CID 112818106

IUPAC4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H24F3N3O2/c1-18-6-2-9-20(16-18)22(31)29-12-5-13-30(15-14-29)23(32)28-11-4-8-19-7-3-10-21(17-19)24(25,26)27/h2-3,6-7,9-10,16-17H,5,11-15H2,1H3,(H,28,32)
InChIKeyKMCWDHXZVXYBCF-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.92
Rot. Bonds2

About 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide

4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (PubChem CID 112818106) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
PubChem CID112818106
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C24H24F3N3O2/c1-18-6-2-9-20(16-18)22(31)29-12-5-13-30(15-14-29)23(32)28-11-4-8-19-7-3-10-21(17-19)24(25,26)27/h2-3,6-7,9-10,16-17H,5,11-15H2,1H3,(H,28,32)
InChIKeyKMCWDHXZVXYBCF-UHFFFAOYSA-N
XLogP3.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)sulfonyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide
CID 112818111
4-(3-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboxamide
CID 112818121
3-(hydroxymethyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]pyrrolidine-1-carboxamide
CID 111443616
4-N-phenyl-1-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1,4-dicarboxamide
CID 112818112
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
(3-methylphenyl)-[4-[4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 133335211
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide (CID 112818106) is 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
The InChIKey is KMCWDHXZVXYBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-18-6-2-9-20(16-18)22(31)29-12-5-13-30(15-14-29)23(32)28-11-4-8-19-7-3-10-21(17-19)24(25,26)27/h2-3,6-7,9-10,16-17H,5,11-15H2,1H3,(H,28,32).
What are the key properties of 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide?
4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide has a molecular weight of 443.47 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbenzoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112818106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).