N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide

C19H19ClF3N3O — CID 146642785

IUPACN-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide
SMILESNCc1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF3N3O/c20-16-7-11(3-5-15(16)19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-6-17(25)13(14)8-24/h3-7,10H,1-2,8-9,24-25H2,(H,26,27)
InChIKeyLGEIQJAKTCIVQN-UHFFFAOYSA-N
MW397.83 g/mol
LogP4.21
Rot. Bonds5

About N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide

N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide (PubChem CID 146642785) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide
PubChem CID146642785
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC NameN-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide
SMILESNCc1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C19H19ClF3N3O/c20-16-7-11(3-5-15(16)19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-6-17(25)13(14)8-24/h3-7,10H,1-2,8-9,24-25H2,(H,26,27)
InChIKeyLGEIQJAKTCIVQN-UHFFFAOYSA-N
XLogP4.21
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide (CID 146642785) is N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide is NCc1c(N)ccc(C2CC2)c1CNC(=O)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide?
The InChIKey is LGEIQJAKTCIVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c20-16-7-11(3-5-15(16)19(21,22)23)18(27)26-9-14-12(10-1-2-10)4-6-17(25)13(14)8-24/h3-7,10H,1-2,8-9,24-25H2,(H,26,27).
What are the key properties of N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide?
N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide has a molecular weight of 397.83 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-2-(aminomethyl)-6-cyclopropylphenyl]methyl]-3-chloro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 146642785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).