3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride

C16H19ClF3N5O — CID 120608640

IUPAC3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O.ClH/c17-16(18,19)13-7-8-22-15(24-13)23-10-9-21-14(25)6-5-11-3-1-2-4-12(11)20;/h1-4,7-8H,5-6,9-10,20H2,(H,21,25)(H,22,23,24);1H
InChIKeyHUYNNBCNSGBFTG-UHFFFAOYSA-N
MW389.81 g/mol
LogP2.66
Rot. Bonds7

About 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride

3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride (PubChem CID 120608640) has the molecular formula C16H19ClF3N5O and a molecular weight of 389.81 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
PubChem CID120608640
Molecular FormulaC16H19ClF3N5O
Molecular Weight389.81 g/mol
Exact Mass389.12
IUPAC Name3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride
SMILESCl.Nc1ccccc1CCC(=O)NCCNc1nccc(C(F)(F)F)n1
InChIInChI=1S/C16H18F3N5O.ClH/c17-16(18,19)13-7-8-22-15(24-13)23-10-9-21-14(25)6-5-11-3-1-2-4-12(11)20;/h1-4,7-8H,5-6,9-10,20H2,(H,21,25)(H,22,23,24);1H
InChIKeyHUYNNBCNSGBFTG-UHFFFAOYSA-N
XLogP2.66
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride (CID 120608640) is 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride is Cl.Nc1ccccc1CCC(=O)NCCNc1nccc(C(F)(F)F)n1.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
The InChIKey is HUYNNBCNSGBFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O.ClH/c17-16(18,19)13-7-8-22-15(24-13)23-10-9-21-14(25)6-5-11-3-1-2-4-12(11)20;/h1-4,7-8H,5-6,9-10,20H2,(H,21,25)(H,22,23,24);1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride?
3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride has a molecular weight of 389.81 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]propanamide;hydrochloride is sourced from PubChem (CID 120608640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).