N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide

C23H25ClFN3O3 — CID 155265185

IUPACN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c(C)n1C1CC1
InChIInChI=1S/C23H25ClFN3O3/c1-13-7-17(14(2)28(13)15-3-4-15)21(30)27-23-10-22(11-23,12-23)26-20(29)9-31-16-5-6-18(24)19(25)8-16/h5-8,15H,3-4,9-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyYKJQITNTLSOZBD-UHFFFAOYSA-N
MW445.92 g/mol
LogP3.83
Rot. Bonds7

About N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 155265185) has the molecular formula C23H25ClFN3O3 and a molecular weight of 445.92 g/mol. Its IUPAC name is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
PubChem CID155265185
Molecular FormulaC23H25ClFN3O3
Molecular Weight445.92 g/mol
Exact Mass445.16
IUPAC NameN-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
SMILESCc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c(C)n1C1CC1
InChIInChI=1S/C23H25ClFN3O3/c1-13-7-17(14(2)28(13)15-3-4-15)21(30)27-23-10-22(11-23,12-23)26-20(29)9-31-16-5-6-18(24)19(25)8-16/h5-8,15H,3-4,9-12H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyYKJQITNTLSOZBD-UHFFFAOYSA-N
XLogP3.83
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1,5-dimethylpyrazole-3-carboxamide
CID 142586187
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(1-methylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610679
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-(2,5-dimethylpyrazol-3-yl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 138610575
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-propan-2-yl-1,3-thiazole-5-carboxamide
CID 162282239
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(4-chloro-3-nitrophenoxy)acetamide
CID 138610698
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-methyl-1,2-oxazolidine-4-carboxamide
CID 142586237
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyclopentyl-1-methylimidazolidine-2-carboxamide
CID 145398755
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-3-fluorothiolane-2-carboxamide
CID 142586245
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 176696305
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide (CID 155265185) is N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide is Cc1cc(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)c(C)n1C1CC1.
What is the InChIKey of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is YKJQITNTLSOZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O3/c1-13-7-17(14(2)28(13)15-3-4-15)21(30)27-23-10-22(11-23,12-23)26-20(29)9-31-16-5-6-18(24)19(25)8-16/h5-8,15H,3-4,9-12H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide?
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 445.92 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 155265185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).