3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide

C23H27F3N4O4 — CID 159624753

IUPAC3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)nn4C)(CC2)[C@@H](O)C3)cc1F
InChIInChI=1S/C23H27F3N4O4/c1-13-3-4-14(9-15(13)24)34-12-19(32)27-22-5-7-23(8-6-22,18(31)11-22)28-21(33)17-10-16(20(25)26)29-30(17)2/h3-4,9-10,18,20,31H,5-8,11-12H2,1-2H3,(H,27,32)(H,28,33)/t18-,22?,23?/m0/s1
InChIKeyPLNCQETWBNQKFS-NWLLBJEDSA-N
MW480.49 g/mol
LogP2.55
Rot. Bonds7

About 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide

3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide (PubChem CID 159624753) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide
PubChem CID159624753
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide
SMILESCc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)nn4C)(CC2)[C@@H](O)C3)cc1F
InChIInChI=1S/C23H27F3N4O4/c1-13-3-4-14(9-15(13)24)34-12-19(32)27-22-5-7-23(8-6-22,18(31)11-22)28-21(33)17-10-16(20(25)26)29-30(17)2/h3-4,9-10,18,20,31H,5-8,11-12H2,1-2H3,(H,27,32)(H,28,33)/t18-,22?,23?/m0/s1
InChIKeyPLNCQETWBNQKFS-NWLLBJEDSA-N
XLogP2.55
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide with MolForge

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Related Compounds

N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2,5-dimethylpyrazole-3-carboxamide
CID 155123583
[4-[[2-[3-(difluoromethyl)-4-fluorophenoxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155285798
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
N-[(3S)-4-[[2-[(4-fluoro-1H-indazol-6-yl)oxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(3-fluoro-4-methylphenoxy)acetamide
CID 142585625
N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-7-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 161223583
N-[4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-8-methylimidazo[1,2-a]pyridine-2-carboxamide
CID 161223584
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-3-carboxamide
CID 155123605
N-[(3S)-4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetamide
CID 155303010
3-(difluoromethyl)-N-[(3S)-3-hydroxy-4-[[2-(4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-1,2-oxazole-5-carboxamide
CID 142586382
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide
CID 155264686
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide (CID 159624753) is 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide is Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cc(C(F)F)nn4C)(CC2)[C@@H](O)C3)cc1F.
What is the InChIKey of 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is PLNCQETWBNQKFS-NWLLBJEDSA-N. The full InChI is InChI=1S/C23H27F3N4O4/c1-13-3-4-14(9-15(13)24)34-12-19(32)27-22-5-7-23(8-6-22,18(31)11-22)28-21(33)17-10-16(20(25)26)29-30(17)2/h3-4,9-10,18,20,31H,5-8,11-12H2,1-2H3,(H,27,32)(H,28,33)/t18-,22?,23?/m0/s1.
What are the key properties of 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide?
3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[(2S)-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 159624753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).