(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H16F3N3O — CID 129398116

IUPAC(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)N(Cc2cncnc2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-2-12(4-13)15-5-14(23)9-22(15)8-11-6-20-10-21-7-11/h1-4,6-7,10,14-15,23H,5,8-9H2/t14-,15-/m0/s1
InChIKeyBVTCKJDGTQSFKE-GJZGRUSLSA-N
MW323.32 g/mol
LogP2.80
Rot. Bonds3

About (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129398116) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129398116
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)N(Cc2cncnc2)C1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-2-12(4-13)15-5-14(23)9-22(15)8-11-6-20-10-21-7-11/h1-4,6-7,10,14-15,23H,5,8-9H2/t14-,15-/m0/s1
InChIKeyBVTCKJDGTQSFKE-GJZGRUSLSA-N
XLogP2.80
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
(3S,5S)-1-(1H-imidazol-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 97155334
(3R,5R)-1-[(3-methylimidazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393579
1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 129486767
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
(3S,5S)-5-(4-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129350956
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481895
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393605
(3S,5R)-1-[(4-aminopyrimidin-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393583
(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471341

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129398116) is (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is O[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)N(Cc2cncnc2)C1.
What is the InChIKey of (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is BVTCKJDGTQSFKE-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)13-3-1-2-12(4-13)15-5-14(23)9-22(15)8-11-6-20-10-21-7-11/h1-4,6-7,10,14-15,23H,5,8-9H2/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 323.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129398116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).