N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide

C21H26Cl2F2N4O3 — CID 138626750

IUPACN-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1CC(NC(=O)C2CNC(C(F)F)CN2)C2CC1C2
InChIInChI=1S/C21H26Cl2F2N4O3/c22-13-2-1-12(5-14(13)23)32-9-19(30)28-15-6-16(11-3-10(15)4-11)29-21(31)18-8-26-17(7-27-18)20(24)25/h1-2,5,10-11,15-18,20,26-27H,3-4,6-9H2,(H,28,30)(H,29,31)
InChIKeyKCNSXDXSFOZJNM-UHFFFAOYSA-N
MW491.37 g/mol
LogP1.97
Rot. Bonds7

About N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide

N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide (PubChem CID 138626750) has the molecular formula C21H26Cl2F2N4O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide
PubChem CID138626750
Molecular FormulaC21H26Cl2F2N4O3
Molecular Weight491.37 g/mol
Exact Mass490.14
IUPAC NameN-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1CC(NC(=O)C2CNC(C(F)F)CN2)C2CC1C2
InChIInChI=1S/C21H26Cl2F2N4O3/c22-13-2-1-12(5-14(13)23)32-9-19(30)28-15-6-16(11-3-10(15)4-11)29-21(31)18-8-26-17(7-27-18)20(24)25/h1-2,5,10-11,15-18,20,26-27H,3-4,6-9H2,(H,28,30)(H,29,31)
InChIKeyKCNSXDXSFOZJNM-UHFFFAOYSA-N
XLogP1.97
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
(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
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
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
N-(2-chloroprop-2-enyl)-2-(3,4-dichlorophenoxy)acetamide
CID 115636790
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386912
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide?
The IUPAC name of N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide (CID 138626750) is N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC1CC(NC(=O)C2CNC(C(F)F)CN2)C2CC1C2.
What is the InChIKey of N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide?
The InChIKey is KCNSXDXSFOZJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2F2N4O3/c22-13-2-1-12(5-14(13)23)32-9-19(30)28-15-6-16(11-3-10(15)4-11)29-21(31)18-8-26-17(7-27-18)20(24)25/h1-2,5,10-11,15-18,20,26-27H,3-4,6-9H2,(H,28,30)(H,29,31).
What are the key properties of N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide?
N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide has a molecular weight of 491.37 g/mol, XLogP of 1.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-5-(difluoromethyl)piperazine-2-carboxamide is sourced from PubChem (CID 138626750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).