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

C27H27F3N4O — CID 139330297

IUPAC3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1ccnc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C27H27F3N4O/c1-18-11-13-31-19(2)25(18)32-14-12-22(17-32)33-16-21-8-4-6-10-24(21)34(26(33)35)15-20-7-3-5-9-23(20)27(28,29)30/h3-11,13,22H,12,14-17H2,1-2H3/t22-/m1/s1
InChIKeyMVALVRKWRZKPPO-JOCHJYFZSA-N
MW480.53 g/mol
LogP5.94
Rot. Bonds4

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

3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (PubChem CID 139330297) has the molecular formula C27H27F3N4O and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
PubChem CID139330297
Molecular FormulaC27H27F3N4O
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one
SMILESCc1ccnc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1
InChIInChI=1S/C27H27F3N4O/c1-18-11-13-31-19(2)25(18)32-14-12-22(17-32)33-16-21-8-4-6-10-24(21)34(26(33)35)15-20-7-3-5-9-23(20)27(28,29)30/h3-11,13,22H,12,14-17H2,1-2H3/t22-/m1/s1
InChIKeyMVALVRKWRZKPPO-JOCHJYFZSA-N
XLogP5.94
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one (CID 139330297) is 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is Cc1ccnc(C)c1N1CC[C@@H](N2Cc3ccccc3N(Cc3ccccc3C(F)(F)F)C2=O)C1.
What is the InChIKey of 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
The InChIKey is MVALVRKWRZKPPO-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H27F3N4O/c1-18-11-13-31-19(2)25(18)32-14-12-22(17-32)33-16-21-8-4-6-10-24(21)34(26(33)35)15-20-7-3-5-9-23(20)27(28,29)30/h3-11,13,22H,12,14-17H2,1-2H3/t22-/m1/s1.
What are the key properties of 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one?
3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one has a molecular weight of 480.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2,4-dimethyl-3-pyridinyl)pyrrolidin-3-yl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-quinazolin-2-one is sourced from PubChem (CID 139330297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).