N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide

C30H30ClF3N6O2 — CID 58396212

IUPACN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)n1
InChIInChI=1S/C30H30ClF3N6O2/c1-5-27-35-14-12-24(37-27)21-7-6-13-36-29(21)42-20-9-10-23(31)25(18-20)38-28(41)22-17-19(30(32,33)34)8-11-26(22)40(4)16-15-39(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,38,41)
InChIKeyWGAHWKSXWMOZCZ-UHFFFAOYSA-N
MW599.06 g/mol
LogP6.82
Rot. Bonds10

About N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide (PubChem CID 58396212) has the molecular formula C30H30ClF3N6O2 and a molecular weight of 599.06 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide
PubChem CID58396212
Molecular FormulaC30H30ClF3N6O2
Molecular Weight599.06 g/mol
Exact Mass598.21
IUPAC NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)n1
InChIInChI=1S/C30H30ClF3N6O2/c1-5-27-35-14-12-24(37-27)21-7-6-13-36-29(21)42-20-9-10-23(31)25(18-20)38-28(41)22-17-19(30(32,33)34)8-11-26(22)40(4)16-15-39(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,38,41)
InChIKeyWGAHWKSXWMOZCZ-UHFFFAOYSA-N
XLogP6.82
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.06
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide (CID 58396212) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCN(C)C)c2)n1.
What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is WGAHWKSXWMOZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O2/c1-5-27-35-14-12-24(37-27)21-7-6-13-36-29(21)42-20-9-10-23(31)25(18-20)38-28(41)22-17-19(30(32,33)34)8-11-26(22)40(4)16-15-39(2)3/h6-14,17-18H,5,15-16H2,1-4H3,(H,38,41).
What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide?
N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 599.06 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).