N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide

C22H26F3N5O — CID 118977285

IUPACN-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H26F3N5O/c1-13-7-8-15(11-18(13)22(23,24)25)27-21-28-19-6-4-3-5-17(19)20(29-21)30-10-9-16(12-30)26-14(2)31/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyKLGCTKXDCYALRQ-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.14
Rot. Bonds4

About N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide

N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 118977285) has the molecular formula C22H26F3N5O and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID118977285
Molecular FormulaC22H26F3N5O
Molecular Weight433.48 g/mol
Exact Mass433.21
IUPAC NameN-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1
InChIInChI=1S/C22H26F3N5O/c1-13-7-8-15(11-18(13)22(23,24)25)27-21-28-19-6-4-3-5-17(19)20(29-21)30-10-9-16(12-30)26-14(2)31/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyKLGCTKXDCYALRQ-UHFFFAOYSA-N
XLogP4.14
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide (CID 118977285) is N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2nc(Nc3ccc(C)c(C(F)(F)F)c3)nc3c2CCCC3)C1.
What is the InChIKey of N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is KLGCTKXDCYALRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O/c1-13-7-8-15(11-18(13)22(23,24)25)27-21-28-19-6-4-3-5-17(19)20(29-21)30-10-9-16(12-30)26-14(2)31/h7-8,11,16H,3-6,9-10,12H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide?
N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 433.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-methyl-3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 118977285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).