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

C27H30F3N3O4 — CID 166630015

IUPACN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCNC(C(F)(F)F)C2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H30F3N3O4/c1-16-2-4-19(32-25(35)18-6-9-31-23(13-18)27(28,29)30)14-20(16)17-3-5-21-22(12-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-5,12,14,18,23,31H,6-11,13,15H2,1H3,(H,32,35)(H,33,34)
InChIKeyCOPJBXDMUWLKDO-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.80
Rot. Bonds3

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

N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide (PubChem CID 166630015) has the molecular formula C27H30F3N3O4 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide
PubChem CID166630015
Molecular FormulaC27H30F3N3O4
Molecular Weight517.55 g/mol
Exact Mass517.22
IUPAC NameN-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCNC(C(F)(F)F)C2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIInChI=1S/C27H30F3N3O4/c1-16-2-4-19(32-25(35)18-6-9-31-23(13-18)27(28,29)30)14-20(16)17-3-5-21-22(12-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-5,12,14,18,23,31H,6-11,13,15H2,1H3,(H,32,35)(H,33,34)
InChIKeyCOPJBXDMUWLKDO-UHFFFAOYSA-N
XLogP4.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-2-(trifluoromethyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide (CID 166630015) is N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-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]-2-(trifluoromethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCNC(C(F)(F)F)C2)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]-2-(trifluoromethyl)piperidine-4-carboxamide?
The InChIKey is COPJBXDMUWLKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O4/c1-16-2-4-19(32-25(35)18-6-9-31-23(13-18)27(28,29)30)14-20(16)17-3-5-21-22(12-17)37-26(15-24(34)33-21)7-10-36-11-8-26/h2-5,12,14,18,23,31H,6-11,13,15H2,1H3,(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]-2-(trifluoromethyl)piperidine-4-carboxamide?
N-[4-methyl-3-(4-oxospiro[3,5-dihydro-1,5-benzoxazepine-2,4'-oxane]-8-yl)phenyl]-2-(trifluoromethyl)piperidine-4-carboxamide has a molecular weight of 517.55 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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]-2-(trifluoromethyl)piperidine-4-carboxamide is sourced from PubChem (CID 166630015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).