[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone

C23H26ClF3N6O — CID 166813270

IUPAC[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)C2CCN(c3cc(C)nc4ccc(Cl)cc34)CC2C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C23H26ClF3N6O/c1-13-11-31(19-9-14(2)30-18-4-3-15(24)10-17(18)19)6-5-16(13)21(34)32-7-8-33(20(28)12-32)22(29)23(25,26)27/h3-4,9-10,13,16,28-29H,5-8,11-12H2,1-2H3/b28-20+,29-22+
InChIKeyVSHCWPIPYUZFAW-LSVVSADDSA-N
MW494.95 g/mol
LogP4.32
Rot. Bonds2

About [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone

[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone (PubChem CID 166813270) has the molecular formula C23H26ClF3N6O and a molecular weight of 494.95 g/mol. Its IUPAC name is [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
PubChem CID166813270
Molecular FormulaC23H26ClF3N6O
Molecular Weight494.95 g/mol
Exact Mass494.18
IUPAC Name[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
SMILES[H]/N=C1\CN(C(=O)C2CCN(c3cc(C)nc4ccc(Cl)cc34)CC2C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C23H26ClF3N6O/c1-13-11-31(19-9-14(2)30-18-4-3-15(24)10-17(18)19)6-5-16(13)21(34)32-7-8-33(20(28)12-32)22(29)23(25,26)27/h3-4,9-10,13,16,28-29H,5-8,11-12H2,1-2H3/b28-20+,29-22+
InChIKeyVSHCWPIPYUZFAW-LSVVSADDSA-N
XLogP4.32
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
CID 134276082
6-chloro-4-[(3S,4S)-4-(6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
CID 134264353
6-chloro-4-[4-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-3-methylpiperidin-1-yl]-2-methylquinoline-3-carbonitrile
CID 134275679
6-chloro-2-methyl-4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]piperidin-1-yl]quinoline-3-carbonitrile
CID 134264086
[(2R)-4-[3-chloro-7-(difluoromethyl)quinolin-4-yl]-2-methylpiperidin-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(3S,4S)-1-(7-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(2R)-4-[7-(difluoromethyl)-3-fluoroquinolin-4-yl]-2-methylpiperidin-1-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone;[(3S,4S)-1-(7,8-difluoro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 157051419
1-(6-amino-2-methylquinolin-4-yl)-3-methylpiperidin-4-ol
CID 114677705
4-methyl-1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 63721046
[(3S,4S)-1-(7,8-dichloroquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276121
1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 135116153
[(3S,4S)-3-methyl-1-(7-phenylquinolin-4-yl)piperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134276017
ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate
CID 143953417
[(3S,4S)-1-[3-chloro-7-[(1R)-1-hydroxyethyl]quinolin-4-yl]-3-methylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 151728568

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone (CID 166813270) is [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)C2CCN(c3cc(C)nc4ccc(Cl)cc34)CC2C)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?
The InChIKey is VSHCWPIPYUZFAW-LSVVSADDSA-N. The full InChI is InChI=1S/C23H26ClF3N6O/c1-13-11-31(19-9-14(2)30-18-4-3-15(24)10-17(18)19)6-5-16(13)21(34)32-7-8-33(20(28)12-32)22(29)23(25,26)27/h3-4,9-10,13,16,28-29H,5-8,11-12H2,1-2H3/b28-20+,29-22+.
What are the key properties of [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?
[1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone has a molecular weight of 494.95 g/mol, XLogP of 4.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-2-methylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166813270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).