(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide

C23H22ClF3N2O4 — CID 167013043

IUPAC(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C1)[C@H](C(=O)NCc1ccccc1OC(F)F)C2
InChIInChI=1S/C23H22ClF3N2O4/c24-17-6-5-15(7-18(17)25)32-12-20(30)29-23-8-14(9-23)16(10-23)21(31)28-11-13-3-1-2-4-19(13)33-22(26)27/h1-7,14,16,22H,8-12H2,(H,28,31)(H,29,30)/t14?,16-,23?/m1/s1
InChIKeyMUAZNOZEKJYPLQ-JNJNIUAWSA-N
MW482.89 g/mol
LogP4.06
Rot. Bonds9

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

(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide (PubChem CID 167013043) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
PubChem CID167013043
Molecular FormulaC23H22ClF3N2O4
Molecular Weight482.89 g/mol
Exact Mass482.12
IUPAC Name(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC12CC(C1)[C@H](C(=O)NCc1ccccc1OC(F)F)C2
InChIInChI=1S/C23H22ClF3N2O4/c24-17-6-5-15(7-18(17)25)32-12-20(30)29-23-8-14(9-23)16(10-23)21(31)28-11-13-3-1-2-4-19(13)33-22(26)27/h1-7,14,16,22H,8-12H2,(H,28,31)(H,29,30)/t14?,16-,23?/m1/s1
InChIKeyMUAZNOZEKJYPLQ-JNJNIUAWSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(6-methoxypiperidin-2-yl)methyl]bicyclo[2.1.1]hexane-2-carboxamide
CID 167012921
2-(4-chloro-3-fluorophenoxy)-N-[3-[[2-[2-(2-hydroxyethoxy)phenoxy]acetyl]amino]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 142585579
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
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]-5-phenylpiperidine-2-carboxamide
CID 138626630
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
2-(3-chloro-4-fluorophenoxy)-N-[4-[[2-(3,4-difluorophenoxy)acetyl]amino]-2-bicyclo[2.1.1]hexanyl]acetamide
CID 142585588
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-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
trans-(1R,2R)-N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 30254146
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

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The IUPAC name of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide (CID 167013043) is (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide.
What is the SMILES notation for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The canonical SMILES for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)NC12CC(C1)[C@H](C(=O)NCc1ccccc1OC(F)F)C2.
What is the InChIKey of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
The InChIKey is MUAZNOZEKJYPLQ-JNJNIUAWSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c24-17-6-5-15(7-18(17)25)32-12-20(30)29-23-8-14(9-23)16(10-23)21(31)28-11-13-3-1-2-4-19(13)33-22(26)27/h1-7,14,16,22H,8-12H2,(H,28,31)(H,29,30)/t14?,16-,23?/m1/s1.
What are the key properties of (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide?
(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[2-(difluoromethoxy)phenyl]methyl]bicyclo[2.1.1]hexane-2-carboxamide is sourced from PubChem (CID 167013043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).