N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C24H30F3N5O2 — CID 54769070

IUPACN-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H30F3N5O2/c1-2-3-21(33)15-4-7-18(8-5-15)32-12-17(13-32)31-22(34)11-28-23-19-10-16(24(25,26)27)6-9-20(19)29-14-30-23/h2,6,9-10,14-15,17-18,21,33H,1,3-5,7-8,11-13H2,(H,31,34)(H,28,29,30)
InChIKeyDILDFWYXJKZLAS-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.36
Rot. Bonds8

About N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769070) has the molecular formula C24H30F3N5O2 and a molecular weight of 477.53 g/mol. Its IUPAC name is N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769070
Molecular FormulaC24H30F3N5O2
Molecular Weight477.53 g/mol
Exact Mass477.24
IUPAC NameN-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H30F3N5O2/c1-2-3-21(33)15-4-7-18(8-5-15)32-12-17(13-32)31-22(34)11-28-23-19-10-16(24(25,26)27)6-9-20(19)29-14-30-23/h2,6,9-10,14-15,17-18,21,33H,1,3-5,7-8,11-13H2,(H,31,34)(H,28,29,30)
InChIKeyDILDFWYXJKZLAS-UHFFFAOYSA-N
XLogP3.36
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769070) is N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is C=CCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is DILDFWYXJKZLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O2/c1-2-3-21(33)15-4-7-18(8-5-15)32-12-17(13-32)31-22(34)11-28-23-19-10-16(24(25,26)27)6-9-20(19)29-14-30-23/h2,6,9-10,14-15,17-18,21,33H,1,3-5,7-8,11-13H2,(H,31,34)(H,28,29,30).
What are the key properties of N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 477.53 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-hydroxybut-3-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).