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

C23H28F3N5O2 — CID 54768839

IUPACN-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-2-20(32)14-3-6-17(7-4-14)31-11-16(12-31)30-21(33)10-27-22-18-9-15(23(24,25)26)5-8-19(18)28-13-29-22/h2,5,8-9,13-14,16-17,20,32H,1,3-4,6-7,10-12H2,(H,30,33)(H,27,28,29)
InChIKeyUMQBWGSGHPQUQI-UHFFFAOYSA-N
MW463.50 g/mol
LogP2.97
Rot. Bonds7

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

N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54768839) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54768839
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC NameN-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESC=CC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-2-20(32)14-3-6-17(7-4-14)31-11-16(12-31)30-21(33)10-27-22-18-9-15(23(24,25)26)5-8-19(18)28-13-29-22/h2,5,8-9,13-14,16-17,20,32H,1,3-4,6-7,10-12H2,(H,30,33)(H,27,28,29)
InChIKeyUMQBWGSGHPQUQI-UHFFFAOYSA-N
XLogP2.97
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.97
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-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54768839) is N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is C=CC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is UMQBWGSGHPQUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-2-20(32)14-3-6-17(7-4-14)31-11-16(12-31)30-21(33)10-27-22-18-9-15(23(24,25)26)5-8-19(18)28-13-29-22/h2,5,8-9,13-14,16-17,20,32H,1,3-4,6-7,10-12H2,(H,30,33)(H,27,28,29).
What are the key properties of N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 463.50 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-hydroxyprop-2-enyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54768839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).