N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide

C20H19F4N3O — CID 4620646

IUPACN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N3O/c1-13-9-18(27-7-2-3-8-27)17(21)11-15(13)12-25-26-19(28)14-5-4-6-16(10-14)20(22,23)24/h4-6,9-12H,2-3,7-8H2,1H3,(H,26,28)
InChIKeyVGJASLTXFOEYDG-UHFFFAOYSA-N
MW393.38 g/mol
LogP4.52
Rot. Bonds4

About N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 4620646) has the molecular formula C20H19F4N3O and a molecular weight of 393.38 g/mol. Its IUPAC name is N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID4620646
Molecular FormulaC20H19F4N3O
Molecular Weight393.38 g/mol
Exact Mass393.15
IUPAC NameN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F4N3O/c1-13-9-18(27-7-2-3-8-27)17(21)11-15(13)12-25-26-19(28)14-5-4-6-16(10-14)20(22,23)24/h4-6,9-12H,2-3,7-8H2,1H3,(H,26,28)
InChIKeyVGJASLTXFOEYDG-UHFFFAOYSA-N
XLogP4.52
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 54.52
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-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6154296
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 3313701
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126246937
N-[(Z)-[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 99885950
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 6293096
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 5034585
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 3525376
N-[(3-methylthiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 3750911
N-[(Z)-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 50865573
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499205
2-[2,5-dimethyl-3-[(Z)-[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126216477

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 4620646) is N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide is Cc1cc(N2CCCC2)c(F)cc1C=NNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is VGJASLTXFOEYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O/c1-13-9-18(27-7-2-3-8-27)17(21)11-15(13)12-25-26-19(28)14-5-4-6-16(10-14)20(22,23)24/h4-6,9-12H,2-3,7-8H2,1H3,(H,26,28).
What are the key properties of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 393.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4620646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).