4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

C29H28ClF5N4O3 — CID 162437621

IUPAC4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCNC(=O)c1ccc(Cl)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(C(F)(F)F)ccc3N3CCCC3)C2)c(F)c1
InChIInChI=1S/C21H20F5N3O2.C8H8ClNO/c1-31-13-9-14(22)19(15(23)10-13)12-8-18(30)29(11-12)20-16(28-6-2-3-7-28)4-5-17(27-20)21(24,25)26;1-10-8(11)6-2-4-7(9)5-3-6/h4-5,9-10,12H,2-3,6-8,11H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyREBJECAWSKPMKB-UHFFFAOYSA-N
MW611.01 g/mol
LogP6.21
Rot. Bonds5

About 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one

4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (PubChem CID 162437621) has the molecular formula C29H28ClF5N4O3 and a molecular weight of 611.01 g/mol. Its IUPAC name is 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
PubChem CID162437621
Molecular FormulaC29H28ClF5N4O3
Molecular Weight611.01 g/mol
Exact Mass610.18
IUPAC Name4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
SMILESCNC(=O)c1ccc(Cl)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(C(F)(F)F)ccc3N3CCCC3)C2)c(F)c1
InChIInChI=1S/C21H20F5N3O2.C8H8ClNO/c1-31-13-9-14(22)19(15(23)10-13)12-8-18(30)29(11-12)20-16(28-6-2-3-7-28)4-5-17(27-20)21(24,25)26;1-10-8(11)6-2-4-7(9)5-3-6/h4-5,9-10,12H,2-3,6-8,11H2,1H3;2-5H,1H3,(H,10,11)
InChIKeyREBJECAWSKPMKB-UHFFFAOYSA-N
XLogP6.21
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.01
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(6-(3-chlorobenzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830387
N-(2-(6-(3-chloro-4-fluorobenzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830388
N-(2-(6-(4-fluoro-3-(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830704
N-[2-[6-[(2-chlorophenyl)methylamino]-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830859
N-(2-(6-(4-chlorobenzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 44573750
US20230348426, Example 42
CID 169319013
US20230348426, Example 717
CID 169319052
US20230348426, Example 39
CID 169319132
US20230348426, Example 528
CID 169319236
US20230348426, Example 718
CID 169319364
US20230348426, Example 46
CID 169319413
US20230348426, Example 40
CID 169319496

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one (CID 162437621) is 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is CNC(=O)c1ccc(Cl)cc1.COc1cc(F)c(C2CC(=O)N(c3nc(C(F)(F)F)ccc3N3CCCC3)C2)c(F)c1.
What is the InChIKey of 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
The InChIKey is REBJECAWSKPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O2.C8H8ClNO/c1-31-13-9-14(22)19(15(23)10-13)12-8-18(30)29(11-12)20-16(28-6-2-3-7-28)4-5-17(27-20)21(24,25)26;1-10-8(11)6-2-4-7(9)5-3-6/h4-5,9-10,12H,2-3,6-8,11H2,1H3;2-5H,1H3,(H,10,11).
What are the key properties of 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one?
4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one has a molecular weight of 611.01 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methylbenzamide;4-(2,6-difluoro-4-methoxyphenyl)-1-[3-pyrrolidin-1-yl-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 162437621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).