N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine

C17H24F3N5 — CID 142779735

IUPACN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine
SMILESCN1CCN(c2ccc(NC3C=NCCCN3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N5/c1-24-7-9-25(10-8-24)15-4-3-13(11-14(15)17(18,19)20)23-16-12-21-5-2-6-22-16/h3-4,11-12,16,22-23H,2,5-10H2,1H3
InChIKeyHVXUVWNGZYWCMG-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.26
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine

N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine (PubChem CID 142779735) has the molecular formula C17H24F3N5 and a molecular weight of 355.41 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine
PubChem CID142779735
Molecular FormulaC17H24F3N5
Molecular Weight355.41 g/mol
Exact Mass355.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine
SMILESCN1CCN(c2ccc(NC3C=NCCCN3)cc2C(F)(F)F)CC1
InChIInChI=1S/C17H24F3N5/c1-24-7-9-25(10-8-24)15-4-3-13(11-14(15)17(18,19)20)23-16-12-21-5-2-6-22-16/h3-4,11-12,16,22-23H,2,5-10H2,1H3
InChIKeyHVXUVWNGZYWCMG-UHFFFAOYSA-N
XLogP2.26
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine (CID 142779735) is N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine is CN1CCN(c2ccc(NC3C=NCCCN3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine?
The InChIKey is HVXUVWNGZYWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5/c1-24-7-9-25(10-8-24)15-4-3-13(11-14(15)17(18,19)20)23-16-12-21-5-2-6-22-16/h3-4,11-12,16,22-23H,2,5-10H2,1H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine?
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine has a molecular weight of 355.41 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine is sourced from PubChem (CID 142779735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).