N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide

C23H26F3N3O — CID 99885950

IUPACN-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc2c(cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C23H26F3N3O/c1-14-9-20-19(15(2)12-22(3,4)29(20)5)11-17(14)13-27-28-21(30)16-7-6-8-18(10-16)23(24,25)26/h6-11,13,15H,12H2,1-5H3,(H,28,30)/b27-13-/t15-/m0/s1
InChIKeyNSDYCEOIVYIOAQ-CKTUNODQSA-N
MW417.48 g/mol
LogP5.50
Rot. Bonds3

About N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 99885950) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID99885950
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC NameN-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc2c(cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC(C)(C)N2C
InChIInChI=1S/C23H26F3N3O/c1-14-9-20-19(15(2)12-22(3,4)29(20)5)11-17(14)13-27-28-21(30)16-7-6-8-18(10-16)23(24,25)26/h6-11,13,15H,12H2,1-5H3,(H,28,30)/b27-13-/t15-/m0/s1
InChIKeyNSDYCEOIVYIOAQ-CKTUNODQSA-N
XLogP5.50
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 133203499
N-[(Z)-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886552
N-[(Z)-[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99886553
3-methoxy-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170513
2-hydroxy-N-[(E)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]benzamide
CID 99885742
3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 50858412
2-chloro-N-[(E)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170490
N-[(Z)-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 50862000
3-(trifluoromethyl)-N-[(E)-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
CID 133170492
N-[(Z)-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 99885692
1-[(E)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-phenylurea
CID 99885758
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-2-phenylacetamide
CID 99885786

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide (CID 99885950) is N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide is Cc1cc2c(cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)CC(C)(C)N2C.
What is the InChIKey of N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is NSDYCEOIVYIOAQ-CKTUNODQSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-14-9-20-19(15(2)12-22(3,4)29(20)5)11-17(14)13-27-28-21(30)16-7-6-8-18(10-16)23(24,25)26/h6-11,13,15H,12H2,1-5H3,(H,28,30)/b27-13-/t15-/m0/s1.
What are the key properties of N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 417.48 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 99885950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).