N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C27H30F3N5O3 — CID 11570031

IUPACN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C27H30F3N5O3/c1-18-23-16-19(32-25(36)17-37-21-5-7-22(8-6-21)38-27(28,29)30)4-9-24(23)33-26(31-18)35-14-10-20(11-15-35)34-12-2-3-13-34/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,32,36)
InChIKeyUGBAVCHVXLWGAY-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.92
Rot. Bonds7

About N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 11570031) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID11570031
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESCc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C27H30F3N5O3/c1-18-23-16-19(32-25(36)17-37-21-5-7-22(8-6-21)38-27(28,29)30)4-9-24(23)33-26(31-18)35-14-10-20(11-15-35)34-12-2-3-13-34/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,32,36)
InChIKeyUGBAVCHVXLWGAY-UHFFFAOYSA-N
XLogP4.92
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 11570031) is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is Cc1nc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is UGBAVCHVXLWGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-18-23-16-19(32-25(36)17-37-21-5-7-22(8-6-21)38-27(28,29)30)4-9-24(23)33-26(31-18)35-14-10-20(11-15-35)34-12-2-3-13-34/h4-9,16,20H,2-3,10-15,17H2,1H3,(H,32,36).
What are the key properties of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 529.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 11570031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).