(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide

C11H9ClF6N4O2 — CID 146233533

IUPAC(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(F)(F)F)[C@@H]1C[C@H](O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H9ClF6N4O2/c12-6-2-7(20-9(19-6)10(13,14)15)22-3-4(23)1-5(22)8(24)21-11(16,17)18/h2,4-5,23H,1,3H2,(H,21,24)/t4-,5-/m0/s1
InChIKeyMBHBYKSHPPKDSY-WHFBIAKZSA-N
MW378.66 g/mol
LogP1.72
Rot. Bonds2

About (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 146233533) has the molecular formula C11H9ClF6N4O2 and a molecular weight of 378.66 g/mol. Its IUPAC name is (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID146233533
Molecular FormulaC11H9ClF6N4O2
Molecular Weight378.66 g/mol
Exact Mass378.03
IUPAC Name(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(F)(F)F)[C@@H]1C[C@H](O)CN1c1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C11H9ClF6N4O2/c12-6-2-7(20-9(19-6)10(13,14)15)22-3-4(23)1-5(22)8(24)21-11(16,17)18/h2,4-5,23H,1,3H2,(H,21,24)/t4-,5-/m0/s1
InChIKeyMBHBYKSHPPKDSY-WHFBIAKZSA-N
XLogP1.72
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.66
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 146233533) is (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide is O=C(NC(F)(F)F)[C@@H]1C[C@H](O)CN1c1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is MBHBYKSHPPKDSY-WHFBIAKZSA-N. The full InChI is InChI=1S/C11H9ClF6N4O2/c12-6-2-7(20-9(19-6)10(13,14)15)22-3-4(23)1-5(22)8(24)21-11(16,17)18/h2,4-5,23H,1,3H2,(H,21,24)/t4-,5-/m0/s1.
What are the key properties of (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 378.66 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-4-hydroxy-N-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146233533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).