(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol

C16H16F3N3O — CID 135114068

IUPAC(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1Cc1ccccn1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-5-3-7-21-15(13)22-9-11(14(23)10-22)8-12-4-1-2-6-20-12/h1-7,11,14,23H,8-10H2/t11-,14-/m1/s1
InChIKeyKIQMYPNSHMSIPL-BXUZGUMPSA-N
MW323.32 g/mol
LogP2.54
Rot. Bonds3

About (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol

(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 135114068) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
PubChem CID135114068
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1Cc1ccccn1
InChIInChI=1S/C16H16F3N3O/c17-16(18,19)13-5-3-7-21-15(13)22-9-11(14(23)10-22)8-12-4-1-2-6-20-12/h1-7,11,14,23H,8-10H2/t11-,14-/m1/s1
InChIKeyKIQMYPNSHMSIPL-BXUZGUMPSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-(trifluoromethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 122063982
(3S,4R)-1-(2-amino-5-chloro-6-methylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 135099469
(3aR,6aS)-5-[3-(trifluoromethyl)-2-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042570
(3R)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 94918055
(3S,4R)-1-(3-methoxy-2-methyl-4-pyridinyl)-4-(pyridin-2-ylmethyl)pyrrolidin-3-ol
CID 166621288
2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 135120865
(3S,4R)-4-(pyrazin-2-ylmethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-ol
CID 134705357
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486
6-[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-N,N-dimethylpyridine-2-carboxamide
CID 135106188
1-[[(3S)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039208
[(3S,4R)-3-hydroxy-4-(pyridin-2-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 134697794
(1R,2R)-1-amino-1'-[3-(trifluoromethyl)-2-pyridinyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
CID 56896094

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol (CID 135114068) is (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol is O[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1Cc1ccccn1.
What is the InChIKey of (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is KIQMYPNSHMSIPL-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H16F3N3O/c17-16(18,19)13-5-3-7-21-15(13)22-9-11(14(23)10-22)8-12-4-1-2-6-20-12/h1-7,11,14,23H,8-10H2/t11-,14-/m1/s1.
What are the key properties of (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol?
(3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 323.32 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(pyridin-2-ylmethyl)-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 135114068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).