N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide

C31H31F4N5O2 — CID 58396678

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)ccn1
InChIInChI=1S/C31H31F4N5O2/c1-5-22-17-20(12-14-36-22)24-7-6-13-37-30(24)42-23-9-10-26(32)25(19-23)29(41)38-27-18-21(31(33,34)35)8-11-28(27)40(4)16-15-39(2)3/h6-14,17-19H,5,15-16H2,1-4H3,(H,38,41)
InChIKeyJRRDYUBRAGCDII-UHFFFAOYSA-N
MW581.61 g/mol
LogP6.91
Rot. Bonds10

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58396678) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide
PubChem CID58396678
Molecular FormulaC31H31F4N5O2
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide
SMILESCCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)ccn1
InChIInChI=1S/C31H31F4N5O2/c1-5-22-17-20(12-14-36-22)24-7-6-13-37-30(24)42-23-9-10-26(32)25(19-23)29(41)38-27-18-21(31(33,34)35)8-11-28(27)40(4)16-15-39(2)3/h6-14,17-19H,5,15-16H2,1-4H3,(H,38,41)
InChIKeyJRRDYUBRAGCDII-UHFFFAOYSA-N
XLogP6.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58396678) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide is CCc1cc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)ccn1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide?
The InChIKey is JRRDYUBRAGCDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c1-5-22-17-20(12-14-36-22)24-7-6-13-37-30(24)42-23-9-10-26(32)25(19-23)29(41)38-27-18-21(31(33,34)35)8-11-28(27)40(4)16-15-39(2)3/h6-14,17-19H,5,15-16H2,1-4H3,(H,38,41).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 581.61 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethyl-4-pyridinyl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58396678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).