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

C25H27F3N6O — CID 54771980

IUPACN-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)17-6-9-22-20(11-17)24(32-15-31-22)30-12-23(35)33-18-13-34(14-18)19-7-4-16(5-8-19)21-3-1-2-10-29-21/h1-3,6,9-11,15-16,18-19H,4-5,7-8,12-14H2,(H,33,35)(H,30,31,32)
InChIKeyZTXJUGRGUSXVNX-UHFFFAOYSA-N
MW484.53 g/mol
LogP3.98
Rot. Bonds6

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

N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54771980) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54771980
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC NameN-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1
InChIInChI=1S/C25H27F3N6O/c26-25(27,28)17-6-9-22-20(11-17)24(32-15-31-22)30-12-23(35)33-18-13-34(14-18)19-7-4-16(5-8-19)21-3-1-2-10-29-21/h1-3,6,9-11,15-16,18-19H,4-5,7-8,12-14H2,(H,33,35)(H,30,31,32)
InChIKeyZTXJUGRGUSXVNX-UHFFFAOYSA-N
XLogP3.98
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54771980) is N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(c3ccccn3)CC2)C1.
What is the InChIKey of N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is ZTXJUGRGUSXVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c26-25(27,28)17-6-9-22-20(11-17)24(32-15-31-22)30-12-23(35)33-18-13-34(14-18)19-7-4-16(5-8-19)21-3-1-2-10-29-21/h1-3,6,9-11,15-16,18-19H,4-5,7-8,12-14H2,(H,33,35)(H,30,31,32).
What are the key properties of N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 484.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-pyridin-2-ylcyclohexyl)azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54771980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).