(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline

C20H21F3N2 — CID 11969635

IUPAC(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
SMILESCc1ccc(N2[C@H]3CCCN3c3ccc(C)cc3[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2/c1-13-5-8-15(9-6-13)25-18-4-3-11-24(18)17-10-7-14(2)12-16(17)19(25)20(21,22)23/h5-10,12,18-19H,3-4,11H2,1-2H3/t18-,19+/m0/s1
InChIKeyANDSDOUKOCZWFP-RBUKOAKNSA-N
MW346.40 g/mol
LogP5.35
Rot. Bonds1

About (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline

(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline (PubChem CID 11969635) has the molecular formula C20H21F3N2 and a molecular weight of 346.40 g/mol. Its IUPAC name is (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline.

Molecular Properties

Compound Name(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
PubChem CID11969635
Molecular FormulaC20H21F3N2
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline
SMILESCc1ccc(N2[C@H]3CCCN3c3ccc(C)cc3[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2/c1-13-5-8-15(9-6-13)25-18-4-3-11-24(18)17-10-7-14(2)12-16(17)19(25)20(21,22)23/h5-10,12,18-19H,3-4,11H2,1-2H3/t18-,19+/m0/s1
InChIKeyANDSDOUKOCZWFP-RBUKOAKNSA-N
XLogP5.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The IUPAC name of (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline (CID 11969635) is (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline.
What is the SMILES notation for (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The canonical SMILES for (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline is Cc1ccc(N2[C@H]3CCCN3c3ccc(C)cc3[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
The InChIKey is ANDSDOUKOCZWFP-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H21F3N2/c1-13-5-8-15(9-6-13)25-18-4-3-11-24(18)17-10-7-14(2)12-16(17)19(25)20(21,22)23/h5-10,12,18-19H,3-4,11H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline?
(3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline has a molecular weight of 346.40 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R)-7-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinazoline is sourced from PubChem (CID 11969635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).