N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

C25H27F3N6O2 — CID 54772204

IUPACN-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc(O)cn3)CC2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)16-3-7-22-20(9-16)24(32-14-31-22)30-11-23(36)33-17-12-34(13-17)18-4-1-15(2-5-18)21-8-6-19(35)10-29-21/h3,6-10,14-15,17-18,35H,1-2,4-5,11-13H2,(H,33,36)(H,30,31,32)
InChIKeyHCMNHKKXBRMTLE-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.69
Rot. Bonds6

About N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54772204) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54772204
Molecular FormulaC25H27F3N6O2
Molecular Weight500.53 g/mol
Exact Mass500.21
IUPAC NameN-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc(O)cn3)CC2)C1
InChIInChI=1S/C25H27F3N6O2/c26-25(27,28)16-3-7-22-20(9-16)24(32-14-31-22)30-11-23(36)33-17-12-34(13-17)18-4-1-15(2-5-18)21-8-6-19(35)10-29-21/h3,6-10,14-15,17-18,35H,1-2,4-5,11-13H2,(H,33,36)(H,30,31,32)
InChIKeyHCMNHKKXBRMTLE-UHFFFAOYSA-N
XLogP3.69
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54772204) is N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccc(O)cn3)CC2)C1.
What is the InChIKey of N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is HCMNHKKXBRMTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c26-25(27,28)16-3-7-22-20(9-16)24(32-14-31-22)30-11-23(36)33-17-12-34(13-17)18-4-1-15(2-5-18)21-8-6-19(35)10-29-21/h3,6-10,14-15,17-18,35H,1-2,4-5,11-13H2,(H,33,36)(H,30,31,32).
What are the key properties of N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 500.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(5-hydroxy-2-pyridinyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54772204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).