N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide

C26H27F3N4O4 — CID 69031514

IUPACN-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide
SMILESCOC1C(c2cccc(-c3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)c2C(F)(F)F)CN1C(=O)NC(C)(C)C
InChIInChI=1S/C26H27F3N4O4/c1-25(2,3)32-24(36)33-13-19(22(33)37-4)17-7-5-6-16(20(17)26(27,28)29)14-8-10-15(11-9-14)18-12-30-23(35)31-21(18)34/h5-12,19,22H,13H2,1-4H3,(H,32,36)(H2,30,31,34,35)
InChIKeyLNHLKHRHMGRAMX-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.30
Rot. Bonds4

About N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide

N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide (PubChem CID 69031514) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide
PubChem CID69031514
Molecular FormulaC26H27F3N4O4
Molecular Weight516.52 g/mol
Exact Mass516.20
IUPAC NameN-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide
SMILESCOC1C(c2cccc(-c3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)c2C(F)(F)F)CN1C(=O)NC(C)(C)C
InChIInChI=1S/C26H27F3N4O4/c1-25(2,3)32-24(36)33-13-19(22(33)37-4)17-7-5-6-16(20(17)26(27,28)29)14-8-10-15(11-9-14)18-12-30-23(35)31-21(18)34/h5-12,19,22H,13H2,1-4H3,(H,32,36)(H2,30,31,34,35)
InChIKeyLNHLKHRHMGRAMX-UHFFFAOYSA-N
XLogP4.30
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide (CID 69031514) is N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide is COC1C(c2cccc(-c3ccc(-c4c[nH]c(=O)[nH]c4=O)cc3)c2C(F)(F)F)CN1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide?
The InChIKey is LNHLKHRHMGRAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-25(2,3)32-24(36)33-13-19(22(33)37-4)17-7-5-6-16(20(17)26(27,28)29)14-8-10-15(11-9-14)18-12-30-23(35)31-21(18)34/h5-12,19,22H,13H2,1-4H3,(H,32,36)(H2,30,31,34,35).
What are the key properties of N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide?
N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-[4-(2,4-dioxo-1H-pyrimidin-5-yl)phenyl]-2-(trifluoromethyl)phenyl]-2-methoxyazetidine-1-carboxamide is sourced from PubChem (CID 69031514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).