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

C24H25F4N3O4 — CID 155092518

IUPAC(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(F)cc1)NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H25F4N3O4/c25-16-2-5-18(6-3-16)35-14-20(33)31-22-7-9-23(10-8-22,19(32)11-22)21(34)30-13-17-4-1-15(12-29-17)24(26,27)28/h1-6,12,19,32H,7-11,13-14H2,(H,30,34)(H,31,33)/t19-,22?,23?/m0/s1
InChIKeyYPNVHOZLDVBVJR-BVVFMGSASA-N
MW495.47 g/mol
LogP3.11
Rot. Bonds7

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

(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 155092518) has the molecular formula C24H25F4N3O4 and a molecular weight of 495.47 g/mol. Its IUPAC name is (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID155092518
Molecular FormulaC24H25F4N3O4
Molecular Weight495.47 g/mol
Exact Mass495.18
IUPAC Name(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESO=C(COc1ccc(F)cc1)NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)[C@@H](O)C2
InChIInChI=1S/C24H25F4N3O4/c25-16-2-5-18(6-3-16)35-14-20(33)31-22-7-9-23(10-8-22,19(32)11-22)21(34)30-13-17-4-1-15(12-29-17)24(26,27)28/h1-6,12,19,32H,7-11,13-14H2,(H,30,34)(H,31,33)/t19-,22?,23?/m0/s1
InChIKeyYPNVHOZLDVBVJR-BVVFMGSASA-N
XLogP3.11
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
N-[(3R)-3-hydroxy-4-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 154698971
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 158023638
2-(4-fluorophenoxy)-N-[(3S)-4-[[2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585918
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 155092504
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 142586043
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159637387
2-(4-fluorophenoxy)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052645
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-(piperidin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 167012101
2-(3,4-difluorophenoxy)-N-[(3S)-4-[[2-(3,4-difluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585841
2-(4-chlorophenoxy)-N-[(2S)-2-hydroxy-4-[[2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]acetyl]amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585937

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 155092518) is (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is O=C(COc1ccc(F)cc1)NC12CCC(C(=O)NCc3ccc(C(F)(F)F)cn3)(CC1)[C@@H](O)C2.
What is the InChIKey of (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is YPNVHOZLDVBVJR-BVVFMGSASA-N. The full InChI is InChI=1S/C24H25F4N3O4/c25-16-2-5-18(6-3-16)35-14-20(33)31-22-7-9-23(10-8-22,19(32)11-22)21(34)30-13-17-4-1-15(12-29-17)24(26,27)28/h1-6,12,19,32H,7-11,13-14H2,(H,30,34)(H,31,33)/t19-,22?,23?/m0/s1.
What are the key properties of (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
(2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 495.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[2-(4-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 155092518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).