N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide

C27H22F5N3O4 — CID 147356457

IUPACN-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide
SMILESO=C(CN1C[C@@H]2C[C@H]1CO2)Nc1cc(CC(=O)c2ccc(-c3cc(F)cc(F)c3)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H22F5N3O4/c28-18-7-17(8-19(29)9-18)22-3-2-16(11-33-22)24(36)6-15-1-4-25(39-27(30,31)32)23(5-15)34-26(37)13-35-12-21-10-20(35)14-38-21/h1-5,7-9,11,20-21H,6,10,12-14H2,(H,34,37)/t20-,21-/m0/s1
InChIKeyDGKGCZHOYFOSEJ-SFTDATJTSA-N
MW547.48 g/mol
LogP4.76
Rot. Bonds8

About N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide

N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide (PubChem CID 147356457) has the molecular formula C27H22F5N3O4 and a molecular weight of 547.48 g/mol. Its IUPAC name is N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide
PubChem CID147356457
Molecular FormulaC27H22F5N3O4
Molecular Weight547.48 g/mol
Exact Mass547.15
IUPAC NameN-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide
SMILESO=C(CN1C[C@@H]2C[C@H]1CO2)Nc1cc(CC(=O)c2ccc(-c3cc(F)cc(F)c3)nc2)ccc1OC(F)(F)F
InChIInChI=1S/C27H22F5N3O4/c28-18-7-17(8-19(29)9-18)22-3-2-16(11-33-22)24(36)6-15-1-4-25(39-27(30,31)32)23(5-15)34-26(37)13-35-12-21-10-20(35)14-38-21/h1-5,7-9,11,20-21H,6,10,12-14H2,(H,34,37)/t20-,21-/m0/s1
InChIKeyDGKGCZHOYFOSEJ-SFTDATJTSA-N
XLogP4.76
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide with MolForge

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Related Compounds

2-chloro-N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160702086
N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylpropanamide
CID 158279988
N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-(trifluoromethoxy)benzamide
CID 118390259
N-[5-[[[6-(3-fluorophenyl)-3-pyridinyl]-hydroxymethyl]amino]-2-(trifluoromethoxy)phenyl]-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propanamide
CID 123556632
2-morpholin-4-yl-N-[5-[2-(4-pyrimidin-5-ylphenyl)acetyl]-2-(trifluoromethoxy)phenyl]acetamide
CID 160927857
N-[5-[2-[4-(2-fluoro-3-pyridinyl)phenyl]acetyl]-2-(trifluoromethoxy)phenyl]-2-morpholin-4-ylacetamide
CID 160817530
N-[5-(3-fluorophenyl)pyrazin-2-yl]-3-[(2-morpholin-4-ylacetyl)amino]-4-(trifluoromethoxy)benzamide
CID 118385301
N-[5-(3,5-difluorophenyl)pyrazin-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethylamino]-4-(trifluoromethoxy)benzamide
CID 123170070
6-(3-fluorophenyl)-N-[3-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)but-3-enoylamino]-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 163650655
6-(3,5-difluorophenyl)-N-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 90459277
2-(4-methylpiperazin-1-yl)-N-[2-(trifluoromethoxy)-5-[2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]acetyl]phenyl]acetamide
CID 147823861
3-[(2-morpholin-4-ylacetyl)amino]-N-(5-pyridin-2-ylpyrazin-2-yl)-4-(trifluoromethoxy)benzamide
CID 118390484

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide?
The IUPAC name of N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide (CID 147356457) is N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide.
What is the SMILES notation for N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide?
The canonical SMILES for N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide is O=C(CN1C[C@@H]2C[C@H]1CO2)Nc1cc(CC(=O)c2ccc(-c3cc(F)cc(F)c3)nc2)ccc1OC(F)(F)F.
What is the InChIKey of N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide?
The InChIKey is DGKGCZHOYFOSEJ-SFTDATJTSA-N. The full InChI is InChI=1S/C27H22F5N3O4/c28-18-7-17(8-19(29)9-18)22-3-2-16(11-33-22)24(36)6-15-1-4-25(39-27(30,31)32)23(5-15)34-26(37)13-35-12-21-10-20(35)14-38-21/h1-5,7-9,11,20-21H,6,10,12-14H2,(H,34,37)/t20-,21-/m0/s1.
What are the key properties of N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide?
N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide has a molecular weight of 547.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[6-(3,5-difluorophenyl)-3-pyridinyl]-2-oxoethyl]-2-(trifluoromethoxy)phenyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]acetamide is sourced from PubChem (CID 147356457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).