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

C23H29F3N6O2 — CID 54770395

IUPACN-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCC(=O)NCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-14(33)27-9-15-2-5-18(6-3-15)32-11-17(12-32)31-21(34)10-28-22-19-8-16(23(24,25)26)4-7-20(19)29-13-30-22/h4,7-8,13,15,17-18H,2-3,5-6,9-12H2,1H3,(H,27,33)(H,31,34)(H,28,29,30)
InChIKeyPFZJWGUFMGSONS-UHFFFAOYSA-N
MW478.52 g/mol
LogP2.56
Rot. Bonds7

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

N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (PubChem CID 54770395) has the molecular formula C23H29F3N6O2 and a molecular weight of 478.52 g/mol. Its IUPAC name is N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
PubChem CID54770395
Molecular FormulaC23H29F3N6O2
Molecular Weight478.52 g/mol
Exact Mass478.23
IUPAC NameN-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide
SMILESCC(=O)NCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1
InChIInChI=1S/C23H29F3N6O2/c1-14(33)27-9-15-2-5-18(6-3-15)32-11-17(12-32)31-21(34)10-28-22-19-8-16(23(24,25)26)4-7-20(19)29-13-30-22/h4,7-8,13,15,17-18H,2-3,5-6,9-12H2,1H3,(H,27,33)(H,31,34)(H,28,29,30)
InChIKeyPFZJWGUFMGSONS-UHFFFAOYSA-N
XLogP2.56
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The IUPAC name of N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide (CID 54770395) is N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide.
What is the SMILES notation for N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The canonical SMILES for N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is CC(=O)NCC1CCC(N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1.
What is the InChIKey of N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
The InChIKey is PFZJWGUFMGSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O2/c1-14(33)27-9-15-2-5-18(6-3-15)32-11-17(12-32)31-21(34)10-28-22-19-8-16(23(24,25)26)4-7-20(19)29-13-30-22/h4,7-8,13,15,17-18H,2-3,5-6,9-12H2,1H3,(H,27,33)(H,31,34)(H,28,29,30).
What are the key properties of N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide?
N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide has a molecular weight of 478.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(acetamidomethyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide is sourced from PubChem (CID 54770395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).