4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide

C22H28ClFN4O4 — CID 142586348

IUPAC4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
SMILESCC(=O)NCC1CCNC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)C1
InChIInChI=1S/C22H28ClFN4O4/c1-13(29)26-8-14-4-5-25-18(6-14)20(31)28-22-10-21(11-22,12-22)27-19(30)9-32-15-2-3-16(23)17(24)7-15/h2-3,7,14,18,25H,4-6,8-12H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyPEDATCXDXCWQNB-UHFFFAOYSA-N
MW466.94 g/mol
LogP1.27
Rot. Bonds8

About 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide

4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide (PubChem CID 142586348) has the molecular formula C22H28ClFN4O4 and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
PubChem CID142586348
Molecular FormulaC22H28ClFN4O4
Molecular Weight466.94 g/mol
Exact Mass466.18
IUPAC Name4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide
SMILESCC(=O)NCC1CCNC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)C1
InChIInChI=1S/C22H28ClFN4O4/c1-13(29)26-8-14-4-5-25-18(6-14)20(31)28-22-10-21(11-22,12-22)27-19(30)9-32-15-2-3-16(23)17(24)7-15/h2-3,7,14,18,25H,4-6,8-12H2,1H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyPEDATCXDXCWQNB-UHFFFAOYSA-N
XLogP1.27
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide with MolForge

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Related Compounds

N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-(hydroxymethyl)piperidine-4-carboxamide
CID 138626710
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-fluoropiperidine-2-carboxamide
CID 138626964
N-[(3S)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.1.1]hexanyl]-4-(3-hydroxy-3-methylbutyl)piperidine-2-carboxamide
CID 138626778
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-methyl-5-propylpiperidine-3-carboxamide
CID 142586404
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-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpiperazine-2-carboxamide
CID 142586222
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-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyclopentyl-1-methylimidazolidine-2-carboxamide
CID 145398755
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-4-(3,3-difluoroazetidin-1-yl)piperidine-2-carboxamide
CID 138626746
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-1,2,3,4,4a,5,6,7-octahydropyrrolo[1,2-c]pyrimidine-3-carboxamide
CID 142586379

Frequently Asked Questions

What is the IUPAC name of 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide?
The IUPAC name of 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide (CID 142586348) is 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide.
What is the SMILES notation for 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide?
The canonical SMILES for 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide is CC(=O)NCC1CCNC(C(=O)NC23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)C1.
What is the InChIKey of 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide?
The InChIKey is PEDATCXDXCWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN4O4/c1-13(29)26-8-14-4-5-25-18(6-14)20(31)28-22-10-21(11-22,12-22)27-19(30)9-32-15-2-3-16(23)17(24)7-15/h2-3,7,14,18,25H,4-6,8-12H2,1H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide?
4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide has a molecular weight of 466.94 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(acetamidomethyl)-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]piperidine-2-carboxamide is sourced from PubChem (CID 142586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).