N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C24H32F3N5O2 — CID 123240699

IUPACN-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCCC(O)C1(C)CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-3-20(33)23(2)8-6-17(7-9-23)32-12-16(13-32)31-21(34)11-28-22-18-10-15(24(25,26)27)4-5-19(18)29-14-30-22/h4-5,10,14,16-17,20,33H,3,6-9,11-13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyAAGBJSOESMCOPW-UHFFFAOYSA-N
MW479.55 g/mol
LogP3.58
Rot. Bonds7

About N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 123240699) has the molecular formula C24H32F3N5O2 and a molecular weight of 479.55 g/mol. Its IUPAC name is N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID123240699
Molecular FormulaC24H32F3N5O2
Molecular Weight479.55 g/mol
Exact Mass479.25
IUPAC NameN-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCCC(O)C1(C)CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C24H32F3N5O2/c1-3-20(33)23(2)8-6-17(7-9-23)32-12-16(13-32)31-21(34)11-28-22-18-10-15(24(25,26)27)4-5-19(18)29-14-30-22/h4-5,10,14,16-17,20,33H,3,6-9,11-13H2,1-2H3,(H,31,34)(H,28,29,30)
InChIKeyAAGBJSOESMCOPW-UHFFFAOYSA-N
XLogP3.58
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 123240699) is N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CCC(O)C1(C)CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is AAGBJSOESMCOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F3N5O2/c1-3-20(33)23(2)8-6-17(7-9-23)32-12-16(13-32)31-21(34)11-28-22-18-10-15(24(25,26)27)4-5-19(18)29-14-30-22/h4-5,10,14,16-17,20,33H,3,6-9,11-13H2,1-2H3,(H,31,34)(H,28,29,30).
What are the key properties of N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(1-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 479.55 g/mol, XLogP of 3.58, 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-hydroxypropyl)-4-methylcyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 123240699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).