[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

C23H23F3N4O2 — CID 55486154

IUPAC[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)16-7-4-6-15(14-16)18-10-11-19(32-18)22(31)29-13-5-8-17(29)21-28-27-20-9-2-1-3-12-30(20)21/h4,6-7,10-11,14,17H,1-3,5,8-9,12-13H2
InChIKeyZFFACGCCPKPKNB-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.26
Rot. Bonds3

About [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone

[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 55486154) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID55486154
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C23H23F3N4O2/c24-23(25,26)16-7-4-6-15(14-16)18-10-11-19(32-18)22(31)29-13-5-8-17(29)21-28-27-20-9-2-1-3-12-30(20)21/h4,6-7,10-11,14,17H,1-3,5,8-9,12-13H2
InChIKeyZFFACGCCPKPKNB-UHFFFAOYSA-N
XLogP5.26
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone with MolForge

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Related Compounds

(5-nitrofuran-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 51307936
(3S,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957116
(3R,6S)-6-methyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 51957118
(3R)-N-phenyl-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 34568931
(3-aminophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 119874115
1-methyl-4-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94098635
(2,5-difluorophenyl)-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 75376856
5-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 95152580
ethyl 1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]piperidine-4-carboxylate
CID 35512333
(2S)-N-[3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938598
(2S)-N-[3-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 51938596
(3-ethylthiophen-2-yl)-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 56818508

Frequently Asked Questions

What is the IUPAC name of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 55486154) is [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is ZFFACGCCPKPKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c24-23(25,26)16-7-4-6-15(14-16)18-10-11-19(32-18)22(31)29-13-5-8-17(29)21-28-27-20-9-2-1-3-12-30(20)21/h4,6-7,10-11,14,17H,1-3,5,8-9,12-13H2.
What are the key properties of [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone?
[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 444.46 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 55486154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).