N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine

C24H26F5N7O — CID 89374044

IUPACN-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine
SMILESCN(C)CCN(O)c1nc(-c2ccc(F)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C24H26F5N7O/c1-33(2)8-13-36(37)23-31-20(16-5-6-18(25)19(26)14-16)15-21(32-23)34-9-11-35(12-10-34)22-17(24(27,28)29)4-3-7-30-22/h3-7,14-15,37H,8-13H2,1-2H3
InChIKeyNNBDZNSJLGUBGJ-UHFFFAOYSA-N
MW523.51 g/mol
LogP3.92
Rot. Bonds7

About N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine

N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine (PubChem CID 89374044) has the molecular formula C24H26F5N7O and a molecular weight of 523.51 g/mol. Its IUPAC name is N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine.

Molecular Properties

Compound NameN-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine
PubChem CID89374044
Molecular FormulaC24H26F5N7O
Molecular Weight523.51 g/mol
Exact Mass523.21
IUPAC NameN-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine
SMILESCN(C)CCN(O)c1nc(-c2ccc(F)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C24H26F5N7O/c1-33(2)8-13-36(37)23-31-20(16-5-6-18(25)19(26)14-16)15-21(32-23)34-9-11-35(12-10-34)22-17(24(27,28)29)4-3-7-30-22/h3-7,14-15,37H,8-13H2,1-2H3
InChIKeyNNBDZNSJLGUBGJ-UHFFFAOYSA-N
XLogP3.92
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine?
The IUPAC name of N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine (CID 89374044) is N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine.
What is the SMILES notation for N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine?
The canonical SMILES for N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine is CN(C)CCN(O)c1nc(-c2ccc(F)c(F)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine?
The InChIKey is NNBDZNSJLGUBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N7O/c1-33(2)8-13-36(37)23-31-20(16-5-6-18(25)19(26)14-16)15-21(32-23)34-9-11-35(12-10-34)22-17(24(27,28)29)4-3-7-30-22/h3-7,14-15,37H,8-13H2,1-2H3.
What are the key properties of N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine?
N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine has a molecular weight of 523.51 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-difluorophenyl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-yl]-N-[2-(dimethylamino)ethyl]hydroxylamine is sourced from PubChem (CID 89374044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).