(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide

C17H15ClF3N3O — CID 144558766

IUPAC(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESNC(N)=NC(=O)[C@H](Cc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N3O/c18-13-6-1-3-10(7-13)8-14(15(25)24-16(22)23)11-4-2-5-12(9-11)17(19,20)21/h1-7,9,14H,8H2,(H4,22,23,24,25)/t14-/m1/s1
InChIKeyDIRQCIHUFRVMQK-CQSZACIVSA-N
MW369.77 g/mol
LogP3.49
Rot. Bonds4

About (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide

(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 144558766) has the molecular formula C17H15ClF3N3O and a molecular weight of 369.77 g/mol. Its IUPAC name is (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID144558766
Molecular FormulaC17H15ClF3N3O
Molecular Weight369.77 g/mol
Exact Mass369.09
IUPAC Name(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESNC(N)=NC(=O)[C@H](Cc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15ClF3N3O/c18-13-6-1-3-10(7-13)8-14(15(25)24-16(22)23)11-4-2-5-12(9-11)17(19,20)21/h1-7,9,14H,8H2,(H4,22,23,24,25)/t14-/m1/s1
InChIKeyDIRQCIHUFRVMQK-CQSZACIVSA-N
XLogP3.49
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

3-(2-chlorophenyl)-2-(3-chlorophenyl)-N-(diaminomethylidene)propanamide
CID 123202691
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
2-phenyl-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 65431890
N-(diaminomethylidene)-3-(2,4-dichlorophenyl)-2-phenylpropanamide;hydrochloride
CID 90028549
(2R)-N-(diaminomethylidene)-2-(2,4-dichlorophenyl)-3-phenylpropanamide
CID 73052533
N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
CID 90028122
3-(4-chlorophenyl)-N-(diaminomethylidene)-2-(4-fluorophenyl)propanamide
CID 90028430
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
(1S)-1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 121456490
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
CID 90028115
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide (CID 144558766) is (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide is NC(N)=NC(=O)[C@H](Cc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DIRQCIHUFRVMQK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H15ClF3N3O/c18-13-6-1-3-10(7-13)8-14(15(25)24-16(22)23)11-4-2-5-12(9-11)17(19,20)21/h1-7,9,14H,8H2,(H4,22,23,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide?
(2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 369.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chlorophenyl)-N-(diaminomethylidene)-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 144558766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).