(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide

C22H29ClFN3O4 — CID 167012921

IUPAC(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESCOC1CCCC(CNC(=O)[C@@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)N1
InChIInChI=1S/C22H29ClFN3O4/c1-30-20-4-2-3-14(26-20)11-25-21(29)16-10-22(8-13(16)9-22)27-19(28)12-31-15-5-6-17(23)18(24)7-15/h5-7,13-14,16,20,26H,2-4,8-12H2,1H3,(H,25,29)(H,27,28)/t13?,14?,16-,20?,22?/m1/s1
InChIKeyVJTSLJFNGYPENB-IBMGMYBWSA-N
MW453.94 g/mol
LogP2.37
Rot. Bonds8

About (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide

(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 167012921) has the molecular formula C22H29ClFN3O4 and a molecular weight of 453.94 g/mol. Its IUPAC name is (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide
PubChem CID167012921
Molecular FormulaC22H29ClFN3O4
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESCOC1CCCC(CNC(=O)[C@@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)N1
InChIInChI=1S/C22H29ClFN3O4/c1-30-20-4-2-3-14(26-20)11-25-21(29)16-10-22(8-13(16)9-22)27-19(28)12-31-15-5-6-17(23)18(24)7-15/h5-7,13-14,16,20,26H,2-4,8-12H2,1H3,(H,25,29)(H,27,28)/t13?,14?,16-,20?,22?/m1/s1
InChIKeyVJTSLJFNGYPENB-IBMGMYBWSA-N
XLogP2.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
CID 167013043
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[3-[(4S)-2-cyclopentyl-3,5-dimethyl-1,2-oxazolidin-4-yl]propyl]bicyclo[2.1.1]hexane-2-carboxamide
CID 167013065
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 167012101
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-4-cyclopentyl-1-methylimidazolidine-2-carboxamide
CID 145398755
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The IUPAC name of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide (CID 167012921) is (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide.
What is the SMILES notation for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The canonical SMILES for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide is COC1CCCC(CNC(=O)[C@@H]2CC3(NC(=O)COc4ccc(Cl)c(F)c4)CC2C3)N1.
What is the InChIKey of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is VJTSLJFNGYPENB-IBMGMYBWSA-N. The full InChI is InChI=1S/C22H29ClFN3O4/c1-30-20-4-2-3-14(26-20)11-25-21(29)16-10-22(8-13(16)9-22)27-19(28)12-31-15-5-6-17(23)18(24)7-15/h5-7,13-14,16,20,26H,2-4,8-12H2,1H3,(H,25,29)(H,27,28)/t13?,14?,16-,20?,22?/m1/s1.
What are the key properties of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide?
(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 453.94 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 167012921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).