N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide

C23H28F3N5O2 — CID 163842855

IUPACN-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
SMILESCCC(O)=C1CCC(N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-2-21(32)14-3-6-17(7-4-14)31-12-16(13-31)29-22(33)11-27-20-10-28-30-19-8-5-15(9-18(19)20)23(24,25)26/h5,8-10,16-17,32H,2-4,6-7,11-13H2,1H3,(H,27,30)(H,29,33)/b21-14-
InChIKeyONNWDBRWEZVYLG-STZFKDTASA-N
MW463.50 g/mol
LogP4.03
Rot. Bonds6

About N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide

N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide (PubChem CID 163842855) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
PubChem CID163842855
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC NameN-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide
SMILESCCC(O)=C1CCC(N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-2-21(32)14-3-6-17(7-4-14)31-12-16(13-31)29-22(33)11-27-20-10-28-30-19-8-5-15(9-18(19)20)23(24,25)26/h5,8-10,16-17,32H,2-4,6-7,11-13H2,1H3,(H,27,30)(H,29,33)/b21-14-
InChIKeyONNWDBRWEZVYLG-STZFKDTASA-N
XLogP4.03
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide (CID 163842855) is N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide is CCC(O)=C1CCC(N2CC(NC(=O)CNc3cnnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
The InChIKey is ONNWDBRWEZVYLG-STZFKDTASA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-2-21(32)14-3-6-17(7-4-14)31-12-16(13-31)29-22(33)11-27-20-10-28-30-19-8-5-15(9-18(19)20)23(24,25)26/h5,8-10,16-17,32H,2-4,6-7,11-13H2,1H3,(H,27,30)(H,29,33)/b21-14-.
What are the key properties of N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide?
N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide has a molecular weight of 463.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(1-hydroxypropylidene)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)cinnolin-4-yl]amino]acetamide is sourced from PubChem (CID 163842855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).