1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C22H22F5N5O — CID 146380172

About 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146380172) has the molecular formula C22H22F5N5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146380172
• Molecular Formula: C22H22F5N5O
• Molecular Weight: 467.44 g/mol
• Exact Mass: 467.17
• IUPAC Name: 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c2CC[C@@H](c2c(F)c(N)cc(F)c2C(F)(F)F)C3)CC1
• InChI: InChI=1S/C22H22F5N5O/c1-2-17(33)31-5-7-32(8-6-31)21-13-4-3-12(9-16(13)29-11-30-21)18-19(22(25,26)27)14(23)10-15(28)20(18)24/h2,10-12H,1,3-9,28H2/t12-/m1/s1
• InChIKey: KSAHSTDIFNLHMB-GFCCVEGCSA-N
• XLogP: 3.46
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146380172) is 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c2CC[C@@H](c2c(F)c(N)cc(F)c2C(F)(F)F)C3)CC1.

What is the InChIKey of 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is KSAHSTDIFNLHMB-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22F5N5O/c1-2-17(33)31-5-7-32(8-6-31)21-13-4-3-12(9-16(13)29-11-30-21)18-19(22(25,26)27)14(23)10-15(28)20(18)24/h2,10-12H,1,3-9,28H2/t12-/m1/s1.

What are the key properties of 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?

1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7R)-7-[3-amino-2,5-difluoro-6-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146380172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).