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

C22H28F3N5O2 — CID 54769071

IUPACN-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H28F3N5O2/c1-13(31)14-2-5-17(6-3-14)30-10-16(11-30)29-20(32)9-26-21-18-8-15(22(23,24)25)4-7-19(18)27-12-28-21/h4,7-8,12-14,16-17,31H,2-3,5-6,9-11H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyKKPIHKSIOSVPQZ-UHFFFAOYSA-N
MW451.49 g/mol
LogP2.80
Rot. Bonds6

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

N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54769071) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54769071
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC NameN-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C22H28F3N5O2/c1-13(31)14-2-5-17(6-3-14)30-10-16(11-30)29-20(32)9-26-21-18-8-15(22(23,24)25)4-7-19(18)27-12-28-21/h4,7-8,12-14,16-17,31H,2-3,5-6,9-11H2,1H3,(H,29,32)(H,26,27,28)
InChIKeyKKPIHKSIOSVPQZ-UHFFFAOYSA-N
XLogP2.80
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 52.80
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-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54769071) is N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CC(O)C1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is KKPIHKSIOSVPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-13(31)14-2-5-17(6-3-14)30-10-16(11-30)29-20(32)9-26-21-18-8-15(22(23,24)25)4-7-19(18)27-12-28-21/h4,7-8,12-14,16-17,31H,2-3,5-6,9-11H2,1H3,(H,29,32)(H,26,27,28).
What are the key properties of N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(1-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 451.49 g/mol, XLogP of 2.80, 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-hydroxyethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54769071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).