4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C21H19F3N4OS — CID 10113641

IUPAC4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(-c2cccs2)nc1N1CCCC1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-7-5-14(6-8-15)12-26-20(29)16-13-25-18(17-4-3-11-30-17)27-19(16)28-9-1-2-10-28/h3-8,11,13H,1-2,9-10,12H2,(H,26,29)
InChIKeyKRMQHRNYPORTIR-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.75
Rot. Bonds5

About 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10113641) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10113641
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(-c2cccs2)nc1N1CCCC1
InChIInChI=1S/C21H19F3N4OS/c22-21(23,24)15-7-5-14(6-8-15)12-26-20(29)16-13-25-18(17-4-3-11-30-17)27-19(16)28-9-1-2-10-28/h3-8,11,13H,1-2,9-10,12H2,(H,26,29)
InChIKeyKRMQHRNYPORTIR-UHFFFAOYSA-N
XLogP4.75
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10113641) is 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(-c2cccs2)nc1N1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is KRMQHRNYPORTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c22-21(23,24)15-7-5-14(6-8-15)12-26-20(29)16-13-25-18(17-4-3-11-30-17)27-19(16)28-9-1-2-10-28/h3-8,11,13H,1-2,9-10,12H2,(H,26,29).
What are the key properties of 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 432.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-2-thiophen-2-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10113641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).