(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

C10H11ClF3N3O — CID 169118694

IUPAC(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILESC[C@H]1C[C@@H](O)CN1c1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c1-5-2-6(18)4-17(5)8-7(10(12,13)14)3-15-9(11)16-8/h3,5-6,18H,2,4H2,1H3/t5-,6+/m0/s1
InChIKeyWKXRMDGJVYTBAA-NTSWFWBYSA-N
MW281.67 g/mol
LogP2.11
Rot. Bonds1

About (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (PubChem CID 169118694) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.67 g/mol. Its IUPAC name is (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
PubChem CID169118694
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.67 g/mol
Exact Mass281.05
IUPAC Name(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILESC[C@H]1C[C@@H](O)CN1c1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c1-5-2-6(18)4-17(5)8-7(10(12,13)14)3-15-9(11)16-8/h3,5-6,18H,2,4H2,1H3/t5-,6+/m0/s1
InChIKeyWKXRMDGJVYTBAA-NTSWFWBYSA-N
XLogP2.11
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (CID 169118694) is (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is C[C@H]1C[C@@H](O)CN1c1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The InChIKey is WKXRMDGJVYTBAA-NTSWFWBYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c1-5-2-6(18)4-17(5)8-7(10(12,13)14)3-15-9(11)16-8/h3,5-6,18H,2,4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
(3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol has a molecular weight of 281.67 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is sourced from PubChem (CID 169118694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).