3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide

C28H31BrF3N5O2 — CID 142230460

IUPAC3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
SMILESCN(C)c1nc(NC2CCC3(CC2)C[C@H]3NC(=O)CCc2ccc(Br)cc2OC(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H31BrF3N5O2/c1-37(2)25-20-5-3-4-6-21(20)34-26(36-25)33-19-11-13-27(14-12-19)16-23(27)35-24(38)10-8-17-7-9-18(29)15-22(17)39-28(30,31)32/h3-7,9,15,19,23H,8,10-14,16H2,1-2H3,(H,35,38)(H,33,34,36)/t19?,23-,27?/m1/s1
InChIKeyHOYZSKQWXVUCIS-AHKKLNPASA-N
MW606.49 g/mol
LogP6.22
Rot. Bonds8

About 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide

3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide (PubChem CID 142230460) has the molecular formula C28H31BrF3N5O2 and a molecular weight of 606.49 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
PubChem CID142230460
Molecular FormulaC28H31BrF3N5O2
Molecular Weight606.49 g/mol
Exact Mass605.16
IUPAC Name3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide
SMILESCN(C)c1nc(NC2CCC3(CC2)C[C@H]3NC(=O)CCc2ccc(Br)cc2OC(F)(F)F)nc2ccccc12
InChIInChI=1S/C28H31BrF3N5O2/c1-37(2)25-20-5-3-4-6-21(20)34-26(36-25)33-19-11-13-27(14-12-19)16-23(27)35-24(38)10-8-17-7-9-18(29)15-22(17)39-28(30,31)32/h3-7,9,15,19,23H,8,10-14,16H2,1-2H3,(H,35,38)(H,33,34,36)/t19?,23-,27?/m1/s1
InChIKeyHOYZSKQWXVUCIS-AHKKLNPASA-N
XLogP6.22
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.49
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide?
The IUPAC name of 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide (CID 142230460) is 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide is CN(C)c1nc(NC2CCC3(CC2)C[C@H]3NC(=O)CCc2ccc(Br)cc2OC(F)(F)F)nc2ccccc12.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide?
The InChIKey is HOYZSKQWXVUCIS-AHKKLNPASA-N. The full InChI is InChI=1S/C28H31BrF3N5O2/c1-37(2)25-20-5-3-4-6-21(20)34-26(36-25)33-19-11-13-27(14-12-19)16-23(27)35-24(38)10-8-17-7-9-18(29)15-22(17)39-28(30,31)32/h3-7,9,15,19,23H,8,10-14,16H2,1-2H3,(H,35,38)(H,33,34,36)/t19?,23-,27?/m1/s1.
What are the key properties of 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide?
3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide has a molecular weight of 606.49 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethoxy)phenyl]-N-[(2R)-6-[[4-(dimethylamino)quinazolin-2-yl]amino]spiro[2.5]octan-2-yl]propanamide is sourced from PubChem (CID 142230460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).