3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride

C22H25ClF3N3O — CID 69241358

IUPAC3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride
SMILESCl.O=C(NC1CCC(Nc2ccc3c(n2)CCCC3)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H24F3N3O.ClH/c23-17-11-14(12-18(24)21(17)25)22(29)27-16-8-6-15(7-9-16)26-20-10-5-13-3-1-2-4-19(13)28-20;/h5,10-12,15-16H,1-4,6-9H2,(H,26,28)(H,27,29);1H
InChIKeyMENCNADBECHJRB-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.95
Rot. Bonds4

About 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride

3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride (PubChem CID 69241358) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride
PubChem CID69241358
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride
SMILESCl.O=C(NC1CCC(Nc2ccc3c(n2)CCCC3)CC1)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C22H24F3N3O.ClH/c23-17-11-14(12-18(24)21(17)25)22(29)27-16-8-6-15(7-9-16)26-20-10-5-13-3-1-2-4-19(13)28-20;/h5,10-12,15-16H,1-4,6-9H2,(H,26,28)(H,27,29);1H
InChIKeyMENCNADBECHJRB-UHFFFAOYSA-N
XLogP4.95
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride?
The IUPAC name of 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride (CID 69241358) is 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride.
What is the SMILES notation for 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride?
The canonical SMILES for 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride is Cl.O=C(NC1CCC(Nc2ccc3c(n2)CCCC3)CC1)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride?
The InChIKey is MENCNADBECHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O.ClH/c23-17-11-14(12-18(24)21(17)25)22(29)27-16-8-6-15(7-9-16)26-20-10-5-13-3-1-2-4-19(13)28-20;/h5,10-12,15-16H,1-4,6-9H2,(H,26,28)(H,27,29);1H.
What are the key properties of 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride?
3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride has a molecular weight of 439.91 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-[4-(5,6,7,8-tetrahydroquinolin-2-ylamino)cyclohexyl]benzamide;hydrochloride is sourced from PubChem (CID 69241358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).