1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride

C26H25ClF2N2O — CID 159858051

IUPAC1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(CC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C(C)C)c2)cc1
InChIInChI=1S/C26H24F2N2O.ClH/c1-18(2)30(17-21-9-12-24(27)25(28)14-21)16-20-5-4-6-22(13-20)26(31)15-19-7-10-23(29-3)11-8-19;/h4-14,18H,15-17H2,1-2H3;1H
InChIKeyRBZWSRZNXHXCKU-UHFFFAOYSA-N
MW454.95 g/mol
LogP6.77
Rot. Bonds8

About 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride

1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride (PubChem CID 159858051) has the molecular formula C26H25ClF2N2O and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
PubChem CID159858051
Molecular FormulaC26H25ClF2N2O
Molecular Weight454.95 g/mol
Exact Mass454.16
IUPAC Name1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride
SMILESCl.[C-]#[N+]c1ccc(CC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C(C)C)c2)cc1
InChIInChI=1S/C26H24F2N2O.ClH/c1-18(2)30(17-21-9-12-24(27)25(28)14-21)16-20-5-4-6-22(13-20)26(31)15-19-7-10-23(29-3)11-8-19;/h4-14,18H,15-17H2,1-2H3;1H
InChIKeyRBZWSRZNXHXCKU-UHFFFAOYSA-N
XLogP6.77
TPSA24.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride (CID 159858051) is 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride is Cl.[C-]#[N+]c1ccc(CC(=O)c2cccc(CN(Cc3ccc(F)c(F)c3)C(C)C)c2)cc1.
What is the InChIKey of 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
The InChIKey is RBZWSRZNXHXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O.ClH/c1-18(2)30(17-21-9-12-24(27)25(28)14-21)16-20-5-4-6-22(13-20)26(31)15-19-7-10-23(29-3)11-8-19;/h4-14,18H,15-17H2,1-2H3;1H.
What are the key properties of 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride?
1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride has a molecular weight of 454.95 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3,4-difluorophenyl)methyl-propan-2-ylamino]methyl]phenyl]-2-(4-isocyanophenyl)ethanone;hydrochloride is sourced from PubChem (CID 159858051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).