3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

C21H24ClF3N4O — CID 118139775

IUPAC3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N4O/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30)
InChIKeyFUVDZALUYSPVCI-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.39
Rot. Bonds3

About 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (PubChem CID 118139775) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
PubChem CID118139775
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1
InChIInChI=1S/C21H24ClF3N4O/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30)
InChIKeyFUVDZALUYSPVCI-UHFFFAOYSA-N
XLogP5.39
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide (CID 118139775) is 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is CC(C)(C)C1CCN(C(=O)NCc2ccc(-c3ccnc(Cl)n3)cc2C(F)(F)F)C1.
What is the InChIKey of 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is FUVDZALUYSPVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-20(2,3)15-7-9-29(12-15)19(30)27-11-14-5-4-13(10-16(14)21(23,24)25)17-6-8-26-18(22)28-17/h4-6,8,10,15H,7,9,11-12H2,1-3H3,(H,27,30).
What are the key properties of 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide?
3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 440.90 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118139775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).