3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide

C24H26F3N3O2 — CID 143553585

IUPAC3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)c1
InChIInChI=1S/C24H26F3N3O2/c1-29-23(31)13-3-2-4-14(7-13)24(32)30-17-5-6-18(30)9-16(8-17)22(28)11-15-10-20(26)21(27)12-19(15)25/h2-4,7,10,12,16-18,22H,5-6,8-9,11,28H2,1H3,(H,29,31)/t16?,17-,18+,22?
InChIKeyDTNRQKKXWWKIRW-CXOKAFIMSA-N
MW445.49 g/mol
LogP3.42
Rot. Bonds5

About 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide

3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide (PubChem CID 143553585) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
PubChem CID143553585
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)c1
InChIInChI=1S/C24H26F3N3O2/c1-29-23(31)13-3-2-4-14(7-13)24(32)30-17-5-6-18(30)9-16(8-17)22(28)11-15-10-20(26)21(27)12-19(15)25/h2-4,7,10,12,16-18,22H,5-6,8-9,11,28H2,1H3,(H,29,31)/t16?,17-,18+,22?
InChIKeyDTNRQKKXWWKIRW-CXOKAFIMSA-N
XLogP3.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide
CID 66939989
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide
CID 140542826
N-[2-[(5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 91464649
[(1R,5S)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,5-dihydroxypyrrol-1-yl)methyl]phenyl]methanone
CID 90901828
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]acetamide
CID 24799186
N-[[3-[[(5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]methyl]phenyl]methyl]benzamide
CID 66940064
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-methyl-1-oxopropane-2-sulfonic acid
CID 87679047
N-[[3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]methyl]benzamide;3-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-benzyl-3-oxopropanamide;1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 158610194
N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide
CID 24799360
1-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-[benzyl(methyl)amino]sulfanylethanone
CID 143553587
N-[3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxopropyl]benzenesulfonamide
CID 66939642
3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
CID 140542806

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide?
The IUPAC name of 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide (CID 143553585) is 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide.
What is the SMILES notation for 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide?
The canonical SMILES for 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide is CNC(=O)c1cccc(C(=O)N2[C@@H]3CC[C@H]2CC(C(N)Cc2cc(F)c(F)cc2F)C3)c1.
What is the InChIKey of 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide?
The InChIKey is DTNRQKKXWWKIRW-CXOKAFIMSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-29-23(31)13-3-2-4-14(7-13)24(32)30-17-5-6-18(30)9-16(8-17)22(28)11-15-10-20(26)21(27)12-19(15)25/h2-4,7,10,12,16-18,22H,5-6,8-9,11,28H2,1H3,(H,29,31)/t16?,17-,18+,22?.
What are the key properties of 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide?
3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide has a molecular weight of 445.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N-methylbenzamide is sourced from PubChem (CID 143553585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).