N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

C28H29FN2O3 — CID 24968455

IUPACN-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H29FN2O3/c1-18-23(34-17-29)15-14-22-24(18)27(33)31(25(22)26(32)30-28(2,3)4)16-20-12-8-9-13-21(20)19-10-6-5-7-11-19/h5-15,25H,16-17H2,1-4H3,(H,30,32)
InChIKeyFZGJOIKIFOITRZ-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.58
Rot. Bonds6

About N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide

N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (PubChem CID 24968455) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
PubChem CID24968455
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC NameN-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
SMILESCc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C28H29FN2O3/c1-18-23(34-17-29)15-14-22-24(18)27(33)31(25(22)26(32)30-28(2,3)4)16-20-12-8-9-13-21(20)19-10-6-5-7-11-19/h5-15,25H,16-17H2,1-4H3,(H,30,32)
InChIKeyFZGJOIKIFOITRZ-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
(2S)-2-amino-N-[[5-(1,3-dihydroisoindole-2-carbonyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155516535
(R)-8-ethyl-7-methoxy-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one
CID 16115517
(R)-9-methoxy-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 16115652
3-(4-methoxy-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione
CID 22455964
3-(3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25015657
(S)-N-(2-(3-(4-methoxy-2,3-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442582
2,3-Dihydro-3-oxo-2-(tetrahydro-2H-pyran-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540282
2-[(3,3-difluorocyclobutyl)methyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540469
2-(3,3-difluorocyclobutyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540470
2-[2-(oxan-4-yl)ethyl]-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44540839
2-(2-cyanoethyl)-3-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44543890

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide (CID 24968455) is N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is Cc1c(OCF)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
The InChIKey is FZGJOIKIFOITRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-18-23(34-17-29)15-14-22-24(18)27(33)31(25(22)26(32)30-28(2,3)4)16-20-12-8-9-13-21(20)19-10-6-5-7-11-19/h5-15,25H,16-17H2,1-4H3,(H,30,32).
What are the key properties of N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide?
N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide has a molecular weight of 460.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(fluoromethoxy)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24968455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).