N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

C25H24F3N3O3 — CID 166403630

IUPACN-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESC#CCN(C(C)=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C25H24F3N3O3/c1-3-12-31(18(2)32)20-9-6-8-19(17-20)23(33)29-13-7-14-30(16-15-29)24(34)21-10-4-5-11-22(21)25(26,27)28/h1,4-6,8-11,17H,7,12-16H2,2H3
InChIKeyNCQPQZOOCQVVIT-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.68
Rot. Bonds4

About N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 166403630) has the molecular formula C25H24F3N3O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID166403630
Molecular FormulaC25H24F3N3O3
Molecular Weight471.48 g/mol
Exact Mass471.18
IUPAC NameN-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESC#CCN(C(C)=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C25H24F3N3O3/c1-3-12-31(18(2)32)20-9-6-8-19(17-20)23(33)29-13-7-14-30(16-15-29)24(34)21-10-4-5-11-22(21)25(26,27)28/h1,4-6,8-11,17H,7,12-16H2,2H3
InChIKeyNCQPQZOOCQVVIT-UHFFFAOYSA-N
XLogP3.68
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543533
[4-(dimethylamino)phenyl]-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108547591
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108547592
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(3,4-difluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 46424509
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32753291
[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55558490
[4-(diethylaminomethyl)phenyl]-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55652403
(2-ethylsulfanyl-4-pyridinyl)-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 55996701
azepan-1-yl-[3-(dimethylamino)phenyl]methanone
CID 23857554
N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]acetamide
CID 154499668

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 166403630) is N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is C#CCN(C(C)=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is NCQPQZOOCQVVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O3/c1-3-12-31(18(2)32)20-9-6-8-19(17-20)23(33)29-13-7-14-30(16-15-29)24(34)21-10-4-5-11-22(21)25(26,27)28/h1,4-6,8-11,17H,7,12-16H2,2H3.
What are the key properties of N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 471.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-N-[3-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 166403630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).