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

C26H28F3N5O2 — CID 54772205

IUPACN-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)17-7-10-22-21(11-17)25(32-15-31-22)30-12-24(36)33-18-13-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-23(20)35/h1-4,7,10-11,15-16,18-19,35H,5-6,8-9,12-14H2,(H,33,36)(H,30,31,32)
InChIKeyZSIJRKFDESNGJM-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.29
Rot. Bonds6

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

N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54772205) has the molecular formula C26H28F3N5O2 and a molecular weight of 499.54 g/mol. Its IUPAC name is N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54772205
Molecular FormulaC26H28F3N5O2
Molecular Weight499.54 g/mol
Exact Mass499.22
IUPAC NameN-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1
InChIInChI=1S/C26H28F3N5O2/c27-26(28,29)17-7-10-22-21(11-17)25(32-15-31-22)30-12-24(36)33-18-13-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-23(20)35/h1-4,7,10-11,15-16,18-19,35H,5-6,8-9,12-14H2,(H,33,36)(H,30,31,32)
InChIKeyZSIJRKFDESNGJM-UHFFFAOYSA-N
XLogP4.29
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54772205) is N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccc3O)CC2)C1.
What is the InChIKey of N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is ZSIJRKFDESNGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2/c27-26(28,29)17-7-10-22-21(11-17)25(32-15-31-22)30-12-24(36)33-18-13-34(14-18)19-8-5-16(6-9-19)20-3-1-2-4-23(20)35/h1-4,7,10-11,15-16,18-19,35H,5-6,8-9,12-14H2,(H,33,36)(H,30,31,32).
What are the key properties of N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 499.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-hydroxyphenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54772205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).