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

C31H32ClF3N6O2 — CID 58396510

IUPACN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C31H32ClF3N6O2/c1-5-28-36-15-13-25(38-28)22-8-6-14-37-30(22)43-21-10-11-24(32)26(19-21)39-29(42)23-18-20(31(33,34)35)9-12-27(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,39,42)
InChIKeyPCWCIQGTYFHXKZ-UHFFFAOYSA-N
MW613.08 g/mol
LogP7.21
Rot. Bonds11

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

N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (PubChem CID 58396510) has the molecular formula C31H32ClF3N6O2 and a molecular weight of 613.08 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
PubChem CID58396510
Molecular FormulaC31H32ClF3N6O2
Molecular Weight613.08 g/mol
Exact Mass612.22
IUPAC NameN-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1
InChIInChI=1S/C31H32ClF3N6O2/c1-5-28-36-15-13-25(38-28)22-8-6-14-37-30(22)43-21-10-11-24(32)26(19-21)39-29(42)23-18-20(31(33,34)35)9-12-27(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,39,42)
InChIKeyPCWCIQGTYFHXKZ-UHFFFAOYSA-N
XLogP7.21
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 57.21
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-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide (CID 58396510) is N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(Cl)c(NC(=O)c3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1.
What is the InChIKey of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
The InChIKey is PCWCIQGTYFHXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N6O2/c1-5-28-36-15-13-25(38-28)22-8-6-14-37-30(22)43-21-10-11-24(32)26(19-21)39-29(42)23-18-20(31(33,34)35)9-12-27(23)41(4)17-7-16-40(2)3/h6,8-15,18-19H,5,7,16-17H2,1-4H3,(H,39,42).
What are the key properties of N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide?
N-[2-chloro-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide has a molecular weight of 613.08 g/mol, XLogP of 7.21, 11 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-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).