[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone

C22H17F6N3O — CID 58874526

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCNCC1
InChIInChI=1S/C22H17F6N3O/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19-3-1-13-9-14(2-4-18(13)30-19)20(32)31-7-5-29-6-8-31/h1-4,9-12,29H,5-8H2
InChIKeyQFNTVAMDGLLBIP-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.98
Rot. Bonds2

About [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone

[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone (PubChem CID 58874526) has the molecular formula C22H17F6N3O and a molecular weight of 453.39 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone
PubChem CID58874526
Molecular FormulaC22H17F6N3O
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCNCC1
InChIInChI=1S/C22H17F6N3O/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19-3-1-13-9-14(2-4-18(13)30-19)20(32)31-7-5-29-6-8-31/h1-4,9-12,29H,5-8H2
InChIKeyQFNTVAMDGLLBIP-UHFFFAOYSA-N
XLogP4.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-(1,4-diazepan-1-yl)methanone
CID 58874677
4-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]morpholine-2-carboxylic acid
CID 58874876
[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 37092246
(2,3-dimethylquinoxalin-6-yl)-piperazin-1-ylmethanone
CID 39283599
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
ethyl 1-[2-[3-(trifluoromethyl)phenyl]quinoline-6-carbonyl]piperidine-3-carboxylate
CID 58874811
isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
(3,4-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400113
methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
CID 58874793
(6-hydroxyquinolin-2-yl)-piperazin-1-ylmethanone
CID 150186981
5-(piperazine-1-carbonyl)-2-(trifluoromethyl)benzenesulfonamide
CID 54171274
1,4-diazepan-1-yl-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone;hydrochloride
CID 119415426

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone (CID 58874526) is [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone is O=C(c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)N1CCNCC1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone?
The InChIKey is QFNTVAMDGLLBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O/c23-21(24,25)16-10-15(11-17(12-16)22(26,27)28)19-3-1-13-9-14(2-4-18(13)30-19)20(32)31-7-5-29-6-8-31/h1-4,9-12,29H,5-8H2.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone?
[2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone has a molecular weight of 453.39 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]quinolin-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 58874526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).