N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

C28H28ClF3N8O2 — CID 58973131

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeySSGDXMAUMAQFLN-UHFFFAOYSA-N
MW601.03 g/mol
LogP5.38
Rot. Bonds9

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (PubChem CID 58973131) has the molecular formula C28H28ClF3N8O2 and a molecular weight of 601.03 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
PubChem CID58973131
Molecular FormulaC28H28ClF3N8O2
Molecular Weight601.03 g/mol
Exact Mass600.20
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1
InChIInChI=1S/C28H28ClF3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36)
InChIKeySSGDXMAUMAQFLN-UHFFFAOYSA-N
XLogP5.38
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.03
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide (CID 58973131) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Nc1nccn1-c1cc(NCCN2CCOCC2)ncn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
The InChIKey is SSGDXMAUMAQFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8O2/c1-18-2-3-19(26(41)37-20-4-5-22(29)21(15-20)28(30,31)32)14-23(18)38-27-34-7-9-40(27)25-16-24(35-17-36-25)33-6-8-39-10-12-42-13-11-39/h2-5,7,9,14-17H,6,8,10-13H2,1H3,(H,34,38)(H,37,41)(H,33,35,36).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide has a molecular weight of 601.03 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide is sourced from PubChem (CID 58973131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).