(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

C25H26ClF4N3O3 — CID 162287949

IUPAC(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C25H26ClF4N3O3/c1-15-11-23(33-21(34)14-36-18-4-5-19(26)20(27)10-18)6-8-24(15,9-7-23)22(35)32-13-17-3-2-16(12-31-17)25(28,29)30/h2-5,10,12,15H,6-9,11,13-14H2,1H3,(H,32,35)(H,33,34)/t15-,23?,24?/m0/s1
InChIKeyNOIYQCIRQBVRME-RSGDAMMNSA-N
MW527.95 g/mol
LogP5.04
Rot. Bonds7

About (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 162287949) has the molecular formula C25H26ClF4N3O3 and a molecular weight of 527.95 g/mol. Its IUPAC name is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID162287949
Molecular FormulaC25H26ClF4N3O3
Molecular Weight527.95 g/mol
Exact Mass527.16
IUPAC Name(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESC[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2
InChIInChI=1S/C25H26ClF4N3O3/c1-15-11-23(33-21(34)14-36-18-4-5-19(26)20(27)10-18)6-8-24(15,9-7-23)22(35)32-13-17-3-2-16(12-31-17)25(28,29)30/h2-5,10,12,15H,6-9,11,13-14H2,1H3,(H,32,35)(H,33,34)/t15-,23?,24?/m0/s1
InChIKeyNOIYQCIRQBVRME-RSGDAMMNSA-N
XLogP5.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide
CID 11698697
Adamantane ether 21
CID 23646491
1-[2-(4-chlorophenoxy)ethyl]-N-[(4-methylphenyl)-pyridin-2-ylmethyl]piperidine-4-carboxamide
CID 46948116
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)-2-methylpropanoyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455561
(3R)-3-[[(2R)-2-[[2-(4-chloro-2-fluorophenoxy)acetyl]amino]propanoyl]amino]-2-oxo-4-phenyl-N-(pyridin-2-ylmethyl)butanamide
CID 176455565
N-[1-[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]ethyl]-2-[2,6-difluoro-3-(2-pyridin-2-ylethylamino)phenyl]acetamide
CID 10143217
N-[4-(5-chloro-2-pyridinyl)-3-phenylbutan-2-yl]-2-(3,5-difluorophenoxy)-2-methylpropanamide
CID 10288488
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methoxyphenyl)ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 58920520
(2R)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 58920927
(2S)-N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-2-prop-1-en-2-yloxypropanamide
CID 58920987
2-(4-chlorophenoxy)-N-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58921039
(2S)-N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 58921097

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 162287949) is (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is C[C@H]1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(F)(F)F)cn1)CC2.
What is the InChIKey of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is NOIYQCIRQBVRME-RSGDAMMNSA-N. The full InChI is InChI=1S/C25H26ClF4N3O3/c1-15-11-23(33-21(34)14-36-18-4-5-19(26)20(27)10-18)6-8-24(15,9-7-23)22(35)32-13-17-3-2-16(12-31-17)25(28,29)30/h2-5,10,12,15H,6-9,11,13-14H2,1H3,(H,32,35)(H,33,34)/t15-,23?,24?/m0/s1.
What are the key properties of (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 527.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 162287949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).