(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide

C18H20ClF3N4O3 — CID 67953264

IUPAC(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ncc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C18H20ClF3N4O3/c1-17(2,3)13-6-14(29-25-13)24-16(28)12-5-10(27)8-26(12)15-11(19)4-9(7-23-15)18(20,21)22/h4,6-7,10,12,27H,5,8H2,1-3H3,(H,24,28)/t10-,12+/m1/s1
InChIKeyNNEBCEYEKRDPNW-PWSUYJOCSA-N
MW432.83 g/mol
LogP3.62
Rot. Bonds3

About (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 67953264) has the molecular formula C18H20ClF3N4O3 and a molecular weight of 432.83 g/mol. Its IUPAC name is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID67953264
Molecular FormulaC18H20ClF3N4O3
Molecular Weight432.83 g/mol
Exact Mass432.12
IUPAC Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ncc(C(F)(F)F)cc2Cl)on1
InChIInChI=1S/C18H20ClF3N4O3/c1-17(2,3)13-6-14(29-25-13)24-16(28)12-5-10(27)8-26(12)15-11(19)4-9(7-23-15)18(20,21)22/h4,6-7,10,12,27H,5,8H2,1-3H3,(H,24,28)/t10-,12+/m1/s1
InChIKeyNNEBCEYEKRDPNW-PWSUYJOCSA-N
XLogP3.62
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide (CID 67953264) is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ncc(C(F)(F)F)cc2Cl)on1.
What is the InChIKey of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NNEBCEYEKRDPNW-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H20ClF3N4O3/c1-17(2,3)13-6-14(29-25-13)24-16(28)12-5-10(27)8-26(12)15-11(19)4-9(7-23-15)18(20,21)22/h4,6-7,10,12,27H,5,8H2,1-3H3,(H,24,28)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 432.83 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 67953264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).