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

C24H29F3N6O3 — CID 54770174

IUPACN-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)15-3-6-20-18(9-15)22(30-13-29-20)28-10-21(34)31-16-11-33(12-16)17-4-1-14(2-5-17)19-7-8-36-23(35)32-19/h3,6,9,13-14,16-17,19H,1-2,4-5,7-8,10-12H2,(H,31,34)(H,32,35)(H,28,29,30)
InChIKeyCQJUPMATNNCEKQ-UHFFFAOYSA-N
MW506.53 g/mol
LogP2.92
Rot. Bonds6

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

N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54770174) has the molecular formula C24H29F3N6O3 and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54770174
Molecular FormulaC24H29F3N6O3
Molecular Weight506.53 g/mol
Exact Mass506.23
IUPAC NameN-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESO=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1
InChIInChI=1S/C24H29F3N6O3/c25-24(26,27)15-3-6-20-18(9-15)22(30-13-29-20)28-10-21(34)31-16-11-33(12-16)17-4-1-14(2-5-17)19-7-8-36-23(35)32-19/h3,6,9,13-14,16-17,19H,1-2,4-5,7-8,10-12H2,(H,31,34)(H,32,35)(H,28,29,30)
InChIKeyCQJUPMATNNCEKQ-UHFFFAOYSA-N
XLogP2.92
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54770174) is N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN(C2CCC(C3CCOC(=O)N3)CC2)C1.
What is the InChIKey of N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is CQJUPMATNNCEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O3/c25-24(26,27)15-3-6-20-18(9-15)22(30-13-29-20)28-10-21(34)31-16-11-33(12-16)17-4-1-14(2-5-17)19-7-8-36-23(35)32-19/h3,6,9,13-14,16-17,19H,1-2,4-5,7-8,10-12H2,(H,31,34)(H,32,35)(H,28,29,30).
What are the key properties of N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 506.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-oxo-1,3-oxazinan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54770174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).