5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide

C22H28Cl2FN3O3 — CID 138626804

IUPAC5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
SMILESCC1CC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)NCC1Cl
InChIInChI=1S/C22H28Cl2FN3O3/c1-11-6-20(26-9-16(11)24)22(30)28-19-8-18(13-3-4-14(13)19)27-21(29)10-31-12-2-5-15(23)17(25)7-12/h2,5,7,11,13-14,16,18-20,26H,3-4,6,8-10H2,1H3,(H,27,29)(H,28,30)/t11?,13?,14?,16?,18-,19?,20?/m0/s1
InChIKeyLVVKLYNVNGNFNZ-CUTKARRSSA-N
MW472.39 g/mol
LogP2.86
Rot. Bonds6

About 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide

5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide (PubChem CID 138626804) has the molecular formula C22H28Cl2FN3O3 and a molecular weight of 472.39 g/mol. Its IUPAC name is 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
PubChem CID138626804
Molecular FormulaC22H28Cl2FN3O3
Molecular Weight472.39 g/mol
Exact Mass471.15
IUPAC Name5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
SMILESCC1CC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)NCC1Cl
InChIInChI=1S/C22H28Cl2FN3O3/c1-11-6-20(26-9-16(11)24)22(30)28-19-8-18(13-3-4-14(13)19)27-21(29)10-31-12-2-5-15(23)17(25)7-12/h2,5,7,11,13-14,16,18-20,26H,3-4,6,8-10H2,1H3,(H,27,29)(H,28,30)/t11?,13?,14?,16?,18-,19?,20?/m0/s1
InChIKeyLVVKLYNVNGNFNZ-CUTKARRSSA-N
XLogP2.86
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]thiolane-3-carboxamide
CID 138626922
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
4-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-5-cycloheptyl-1,5-dimethylpyrazolidine-3-carboxamide
CID 138626713
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138626920
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide
CID 138626750
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(3-methoxyphenyl)piperidine-2-carboxamide
CID 175510792
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide (CID 138626804) is 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide is CC1CC(C(=O)NC2C[C@H](NC(=O)COc3ccc(Cl)c(F)c3)C3CCC23)NCC1Cl.
What is the InChIKey of 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide?
The InChIKey is LVVKLYNVNGNFNZ-CUTKARRSSA-N. The full InChI is InChI=1S/C22H28Cl2FN3O3/c1-11-6-20(26-9-16(11)24)22(30)28-19-8-18(13-3-4-14(13)19)27-21(29)10-31-12-2-5-15(23)17(25)7-12/h2,5,7,11,13-14,16,18-20,26H,3-4,6,8-10H2,1H3,(H,27,29)(H,28,30)/t11?,13?,14?,16?,18-,19?,20?/m0/s1.
What are the key properties of 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide?
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide has a molecular weight of 472.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide is sourced from PubChem (CID 138626804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).