2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one

C19H16F3N3O2 — CID 136800344

IUPAC2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)12-5-3-4-11(8-12)16-9-13(26)10-25(16)18-23-15-7-2-1-6-14(15)17(27)24-18/h1-8,13,16,26H,9-10H2,(H,23,24,27)/t13-,16-/m1/s1
InChIKeyJQRQVKADYRJIRY-CZUORRHYSA-N
MW375.35 g/mol
LogP3.25
Rot. Bonds2

About 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one

2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one (PubChem CID 136800344) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
PubChem CID136800344
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIInChI=1S/C19H16F3N3O2/c20-19(21,22)12-5-3-4-11(8-12)16-9-13(26)10-25(16)18-23-15-7-2-1-6-14(15)17(27)24-18/h1-8,13,16,26H,9-10H2,(H,23,24,27)/t13-,16-/m1/s1
InChIKeyJQRQVKADYRJIRY-CZUORRHYSA-N
XLogP3.25
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129381170
1-(6,8-difluoroquinolin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 133495111
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 99621967
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
1-[2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084517
1-[2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 97084516
[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 100659421
1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129471274
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 100659503

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one (CID 136800344) is 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one is O=c1[nH]c(N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc2ccccc12.
What is the InChIKey of 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one?
The InChIKey is JQRQVKADYRJIRY-CZUORRHYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c20-19(21,22)12-5-3-4-11(8-12)16-9-13(26)10-25(16)18-23-15-7-2-1-6-14(15)17(27)24-18/h1-8,13,16,26H,9-10H2,(H,23,24,27)/t13-,16-/m1/s1.
What are the key properties of 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one?
2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one has a molecular weight of 375.35 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 136800344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).