(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone

C24H29F3N4O2 — CID 126745305

IUPAC(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone
SMILESCCNc1cc(C(=O)N2CC(C)NC(C)C2)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O2/c1-5-28-22-12-18(23(32)31-13-15(2)29-16(3)14-31)6-11-21(22)17(4)30-19-7-9-20(10-8-19)33-24(25,26)27/h6-12,15-16,28-29H,5,13-14H2,1-4H3/b30-17+
InChIKeyGKUUEWICBRKMNZ-OCSSWDANSA-N
MW462.52 g/mol
LogP4.98
Rot. Bonds6

About (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone

(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone (PubChem CID 126745305) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone.

Molecular Properties

Compound Name(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone
PubChem CID126745305
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Name(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone
SMILESCCNc1cc(C(=O)N2CC(C)NC(C)C2)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O2/c1-5-28-22-12-18(23(32)31-13-15(2)29-16(3)14-31)6-11-21(22)17(4)30-19-7-9-20(10-8-19)33-24(25,26)27/h6-12,15-16,28-29H,5,13-14H2,1-4H3/b30-17+
InChIKeyGKUUEWICBRKMNZ-OCSSWDANSA-N
XLogP4.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(ethylamino)-N-(3-methoxypropyl)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]benzamide
CID 138567596
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[4-fluoro-3-(methoxymethyl)phenyl]methanone
CID 124589244
5-(3,5-dimethylpiperazine-1-carbonyl)-N-hydroxy-2-methylbenzenesulfonamide
CID 126516403
(3,5-dimethylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 63874051
[4-methoxy-3-[2-[4-(trifluoromethoxy)phenyl]ethylamino]phenyl]-morpholin-4-ylmethanone
CID 75447304
(4-bromo-3-fluorophenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564258

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone?
The IUPAC name of (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone (CID 126745305) is (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone.
What is the SMILES notation for (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone?
The canonical SMILES for (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone is CCNc1cc(C(=O)N2CC(C)NC(C)C2)ccc1/C(C)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone?
The InChIKey is GKUUEWICBRKMNZ-OCSSWDANSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-5-28-22-12-18(23(32)31-13-15(2)29-16(3)14-31)6-11-21(22)17(4)30-19-7-9-20(10-8-19)33-24(25,26)27/h6-12,15-16,28-29H,5,13-14H2,1-4H3/b30-17+.
What are the key properties of (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone?
(3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone has a molecular weight of 462.52 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpiperazin-1-yl)-[3-(ethylamino)-4-[C-methyl-N-[4-(trifluoromethoxy)phenyl]carbonimidoyl]phenyl]methanone is sourced from PubChem (CID 126745305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).