N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide

C23H24ClFN2O2 — CID 170513653

IUPACN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)c(F)c3)C2(C)C)cc1Cl
InChIInChI=1S/C23H24ClFN2O2/c1-13-7-8-14(11-17(13)25)19(28)27-20-22(2,3)21(23(20,4)5)29-15-9-10-18(26-6)16(24)12-15/h7-12,20-21H,1-5H3,(H,27,28)
InChIKeyFZYYRCAYAPOHAN-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.95
Rot. Bonds4

About N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide (PubChem CID 170513653) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
PubChem CID170513653
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC NameN-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
SMILES[C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)c(F)c3)C2(C)C)cc1Cl
InChIInChI=1S/C23H24ClFN2O2/c1-13-7-8-14(11-17(13)25)19(28)27-20-22(2,3)21(23(20,4)5)29-15-9-10-18(26-6)16(24)12-15/h7-12,20-21H,1-5H3,(H,27,28)
InChIKeyFZYYRCAYAPOHAN-UHFFFAOYSA-N
XLogP5.95
TPSA42.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
N-[3-(4-isocyano-3-methoxyphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683288
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(3-methoxypropyl)triazol-1-yl]benzamide
CID 153467079
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-(4-pent-4-ynylpiperazin-1-yl)benzamide
CID 170666610
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 167417221
N-[3-(4-isocyano-3,5-dimethylphenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-propan-2-ylbenzamide
CID 170683297
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-(5-hydroxypentyl)triazol-1-yl]benzamide
CID 140860999
tert-butyl 4-[4-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 140860675
1-N-[9-[[(3S)-3-amino-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]amino]nonyl]-4-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]benzene-1,4-dicarboxamide
CID 163985211

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide?
The IUPAC name of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide (CID 170513653) is N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide.
What is the SMILES notation for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide?
The canonical SMILES for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(C)c(F)c3)C2(C)C)cc1Cl.
What is the InChIKey of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide?
The InChIKey is FZYYRCAYAPOHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-13-7-8-14(11-17(13)25)19(28)27-20-22(2,3)21(23(20,4)5)29-15-9-10-18(26-6)16(24)12-15/h7-12,20-21H,1-5H3,(H,27,28).
What are the key properties of N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide?
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide has a molecular weight of 414.91 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide is sourced from PubChem (CID 170513653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).