[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H17F6N5O2 — CID 53259017

IUPAC[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)15-5-6-16(28-12-15)31-7-2-8-32(10-9-31)18(33)14-4-1-3-13(11-14)17-29-19(34-30-17)21(25,26)27/h1,3-6,11-12H,2,7-10H2
InChIKeyNIUQRZPHRWJIFW-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.52
Rot. Bonds3

About [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 53259017) has the molecular formula C21H17F6N5O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID53259017
Molecular FormulaC21H17F6N5O2
Molecular Weight485.39 g/mol
Exact Mass485.13
IUPAC Name[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H17F6N5O2/c22-20(23,24)15-5-6-16(28-12-15)31-7-2-8-32(10-9-31)18(33)14-4-1-3-13(11-14)17-29-19(34-30-17)21(25,26)27/h1,3-6,11-12H,2,7-10H2
InChIKeyNIUQRZPHRWJIFW-UHFFFAOYSA-N
XLogP4.52
TPSA75.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
1-pyrrolidin-1-yl-2-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]ethanone
CID 53327649
[4-(pyridine-2-carbonyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 67325900
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperazin-1-yl]benzonitrile
CID 53327768
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
(3,4,5-triethoxyphenyl)-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 121073182
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
3-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 71780513
N-[4-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazine-1-carbonyl]phenyl]acetamide
CID 90491564
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592

Frequently Asked Questions

What is the IUPAC name of [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 53259017) is [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NIUQRZPHRWJIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N5O2/c22-20(23,24)15-5-6-16(28-12-15)31-7-2-8-32(10-9-31)18(33)14-4-1-3-13(11-14)17-29-19(34-30-17)21(25,26)27/h1,3-6,11-12H,2,7-10H2.
What are the key properties of [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 485.39 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53259017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).