(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H14F3N5O — CID 129381170

IUPAC(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)10-3-1-2-9(4-10)12-5-11(25)6-24(12)15-13-14(21-7-20-13)22-8-23-15/h1-4,7-8,11-12,25H,5-6H2,(H,20,21,22,23)/t11-,12+/m0/s1
InChIKeyKAGNRYHIMIDAEX-NWDGAFQWSA-N
MW349.32 g/mol
LogP2.68
Rot. Bonds2

About (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129381170) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129381170
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESO[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)10-3-1-2-9(4-10)12-5-11(25)6-24(12)15-13-14(21-7-20-13)22-8-23-15/h1-4,7-8,11-12,25H,5-6H2,(H,20,21,22,23)/t11-,12+/m0/s1
InChIKeyKAGNRYHIMIDAEX-NWDGAFQWSA-N
XLogP2.68
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-5-(3-fluorophenyl)-1-(7H-purin-6-yl)pyrrolidin-3-ol
CID 129447470
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
(3S,5S)-1-(1H-imidazol-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 97155334
(3S,5S)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480535
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 129425322
1-(6,8-difluoroquinolin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 133495111
2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
CID 136800344
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
(3R,5R)-5-(3-fluorophenyl)-1-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)pyrrolidin-3-ol
CID 129447312

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129381170) is (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is O[C@H]1C[C@H](c2cccc(C(F)(F)F)c2)N(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is KAGNRYHIMIDAEX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H14F3N5O/c17-16(18,19)10-3-1-2-9(4-10)12-5-11(25)6-24(12)15-13-14(21-7-20-13)22-8-23-15/h1-4,7-8,11-12,25H,5-6H2,(H,20,21,22,23)/t11-,12+/m0/s1.
What are the key properties of (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 349.32 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129381170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).