4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

C21H20F3N3O2 — CID 147577525

IUPAC4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@H](CO)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H20F3N3O2/c1-13-4-2-3-5-17(13)27-18-10-15(21(22,23)24)6-7-16(18)19(25-20(27)29)26-9-8-14(11-26)12-28/h2-7,10,14,28H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyFVTQRNSDNPBFKO-AWEZNQCLSA-N
MW403.40 g/mol
LogP3.53
Rot. Bonds3

About 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one

4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 147577525) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
PubChem CID147577525
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1ccccc1-n1c(=O)nc(N2CC[C@H](CO)C2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C21H20F3N3O2/c1-13-4-2-3-5-17(13)27-18-10-15(21(22,23)24)6-7-16(18)19(25-20(27)29)26-9-8-14(11-26)12-28/h2-7,10,14,28H,8-9,11-12H2,1H3/t14-/m0/s1
InChIKeyFVTQRNSDNPBFKO-AWEZNQCLSA-N
XLogP3.53
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one (CID 147577525) is 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is Cc1ccccc1-n1c(=O)nc(N2CC[C@H](CO)C2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is FVTQRNSDNPBFKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-4-2-3-5-17(13)27-18-10-15(21(22,23)24)6-7-16(18)19(25-20(27)29)26-9-8-14(11-26)12-28/h2-7,10,14,28H,8-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one?
4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 403.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 147577525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).