N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C28H27F5N4O5 — CID 44530303

IUPACN-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(-c2ccccc2)c1CN1CCCC2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F2N4O3.C2HF3O2/c1-17-20(24(34-30-17)18-7-3-2-4-8-18)15-32-12-6-11-26(16-32)13-22(31-35-26)25(33)29-14-19-9-5-10-21(27)23(19)28;3-2(4,5)1(6)7/h2-5,7-10H,6,11-16H2,1H3,(H,29,33);(H,6,7)
InChIKeyPIVITURNZSCVMP-UHFFFAOYSA-N
MW594.54 g/mol
LogP4.99
Rot. Bonds6

About N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44530303) has the molecular formula C28H27F5N4O5 and a molecular weight of 594.54 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44530303
Molecular FormulaC28H27F5N4O5
Molecular Weight594.54 g/mol
Exact Mass594.19
IUPAC NameN-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1noc(-c2ccccc2)c1CN1CCCC2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26F2N4O3.C2HF3O2/c1-17-20(24(34-30-17)18-7-3-2-4-8-18)15-32-12-6-11-26(16-32)13-22(31-35-26)25(33)29-14-19-9-5-10-21(27)23(19)28;3-2(4,5)1(6)7/h2-5,7-10H,6,11-16H2,1H3,(H,29,33);(H,6,7)
InChIKeyPIVITURNZSCVMP-UHFFFAOYSA-N
XLogP4.99
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209107
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209357
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209363
N-[(3S,4S)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 134209482
N-[(3S,4S)-1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676084
N-[(3S,4S)-1-cyclohexyl-3-[methyl(2-phenylethyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676177
N-[(3S,4S)-1-cyclohexyl-3-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678054
N-[(3S,4S)-1-cyclohexyl-3-[[(1R)-1-phenylethyl]carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 141678191
N-[(3S,4S)-3-carbamoyl-1-cyclohexylpiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162664758
N-[(3S,4S)-1-cyclohexyl-3-[ethyl(methyl)carbamoyl]piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162645617
N-[(4S)-1-cyclohexyl-3,3-difluoropiperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162650893
N-(1-benzylpiperidin-4-yl)-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 162651161

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 44530303) is N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1noc(-c2ccccc2)c1CN1CCCC2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PIVITURNZSCVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3.C2HF3O2/c1-17-20(24(34-30-17)18-7-3-2-4-8-18)15-32-12-6-11-26(16-32)13-22(31-35-26)25(33)29-14-19-9-5-10-21(27)23(19)28;3-2(4,5)1(6)7/h2-5,7-10H,6,11-16H2,1H3,(H,29,33);(H,6,7).
What are the key properties of N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 594.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-9-[(3-methyl-5-phenyl-1,2-oxazol-4-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44530303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).