(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C18H17F3N4O3 — CID 59374483

IUPAC(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13/h3-6,8,12H,1-2,7,9-10H2,(H,23,26)/t12-/m1/s1
InChIKeyWZYJWZCJYUOZRM-GFCCVEGCSA-N
MW394.35 g/mol
LogP2.52
Rot. Bonds4

About (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59374483) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59374483
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13/h3-6,8,12H,1-2,7,9-10H2,(H,23,26)/t12-/m1/s1
InChIKeyWZYJWZCJYUOZRM-GFCCVEGCSA-N
XLogP2.52
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59374483) is (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is WZYJWZCJYUOZRM-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13/h3-6,8,12H,1-2,7,9-10H2,(H,23,26)/t12-/m1/s1.
What are the key properties of (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59374483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).