1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H24F3N5O2 — CID 134796924

IUPAC1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H24F3N5O2/c1-34-19-10-8-18(9-11-19)30-21-12-13-28-23(31-21)32-14-2-3-20(32)22(33)29-15-16-4-6-17(7-5-16)24(25,26)27/h4-13,20H,2-3,14-15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyQHIABVYKUSFHAC-UHFFFAOYSA-N
MW471.48 g/mol
LogP4.53
Rot. Bonds7

About 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 134796924) has the molecular formula C24H24F3N5O2 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID134796924
Molecular FormulaC24H24F3N5O2
Molecular Weight471.48 g/mol
Exact Mass471.19
IUPAC Name1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Nc2ccnc(N3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H24F3N5O2/c1-34-19-10-8-18(9-11-19)30-21-12-13-28-23(31-21)32-14-2-3-20(32)22(33)29-15-16-4-6-17(7-5-16)24(25,26)27/h4-13,20H,2-3,14-15H2,1H3,(H,29,33)(H,28,30,31)
InChIKeyQHIABVYKUSFHAC-UHFFFAOYSA-N
XLogP4.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 134796924) is 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is COc1ccc(Nc2ccnc(N3CCCC3C(=O)NCc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QHIABVYKUSFHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2/c1-34-19-10-8-18(9-11-19)30-21-12-13-28-23(31-21)32-14-2-3-20(32)22(33)29-15-16-4-6-17(7-5-16)24(25,26)27/h4-13,20H,2-3,14-15H2,1H3,(H,29,33)(H,28,30,31).
What are the key properties of 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 471.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyanilino)pyrimidin-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134796924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).