N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

C26H23F3N4O4 — CID 166633131

IUPACN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H23F3N4O4/c1-15-2-4-17(32-24(35)20-12-22(26(27,28)29)31-14-30-20)11-18(15)16-3-5-19-21(10-16)37-25(13-23(34)33-19)6-8-36-9-7-25/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyLCCMYRYPRYHQHK-UHFFFAOYSA-N
MW512.49 g/mol
LogP4.99
Rot. Bonds3

About N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (PubChem CID 166633131) has the molecular formula C26H23F3N4O4 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
PubChem CID166633131
Molecular FormulaC26H23F3N4O4
Molecular Weight512.49 g/mol
Exact Mass512.17
IUPAC NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide
SMILESCc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C26H23F3N4O4/c1-15-2-4-17(32-24(35)20-12-22(26(27,28)29)31-14-30-20)11-18(15)16-3-5-19-21(10-16)37-25(13-23(34)33-19)6-8-36-9-7-25/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35)(H,33,34)
InChIKeyLCCMYRYPRYHQHK-UHFFFAOYSA-N
XLogP4.99
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide (CID 166633131) is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)ncn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2.
What is the InChIKey of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
The InChIKey is LCCMYRYPRYHQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O4/c1-15-2-4-17(32-24(35)20-12-22(26(27,28)29)31-14-30-20)11-18(15)16-3-5-19-21(10-16)37-25(13-23(34)33-19)6-8-36-9-7-25/h2-5,10-12,14H,6-9,13H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide?
N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-6-(trifluoromethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 166633131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).