N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

C19H23F3N2O2 — CID 155509379

IUPACN-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)NC[C@H]1[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H23F3N2O2/c1-2-18(25)23-7-12-13-9-24(10-19(13)4-3-17(12)26-19)8-11-5-15(21)16(22)6-14(11)20/h5-6,12-13,17H,2-4,7-10H2,1H3,(H,23,25)/t12-,13+,17+,19+/m0/s1
InChIKeyFGGCTBUTYQABRR-CKFGLLJZSA-N
MW368.40 g/mol
LogP2.61
Rot. Bonds5

About N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide

N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (PubChem CID 155509379) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
PubChem CID155509379
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC NameN-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
SMILESCCC(=O)NC[C@H]1[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C19H23F3N2O2/c1-2-18(25)23-7-12-13-9-24(10-19(13)4-3-17(12)26-19)8-11-5-15(21)16(22)6-14(11)20/h5-6,12-13,17H,2-4,7-10H2,1H3,(H,23,25)/t12-,13+,17+,19+/m0/s1
InChIKeyFGGCTBUTYQABRR-CKFGLLJZSA-N
XLogP2.61
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(2-fluoro-4-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]butanamide
CID 155909890
2-cyclopropyl-N-[[(1S,5S,6R,7R)-3-[(4-fluoro-3-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 154817906
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3,4-difluorobenzamide
CID 155508284
N-[[(1S,5S,6R,7R)-3-[(3-fluoro-4-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 155492337
3-ethoxy-N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155507751
3-[(1S,5S,6R,7R)-6-[[[2-(3,5-dimethylphenyl)acetyl]amino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propanoic acid
CID 155509269
N-[[(1S,5S,6R,7R)-3-(3-phenylmethoxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide
CID 155917324
N-[[(1S,5S,6R,7R)-3-[(2-methylphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclobutanecarboxamide
CID 155492521
N-[[(1S,5S,6R,7R)-3-[(4-methoxy-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-phenylacetamide
CID 154823464
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
[(1S,5S,6R,7R)-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155500284

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide (CID 155509379) is N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is CCC(=O)NC[C@H]1[C@H]2CN(Cc3cc(F)c(F)cc3F)C[C@]23CC[C@H]1O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
The InChIKey is FGGCTBUTYQABRR-CKFGLLJZSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-2-18(25)23-7-12-13-9-24(10-19(13)4-3-17(12)26-19)8-11-5-15(21)16(22)6-14(11)20/h5-6,12-13,17H,2-4,7-10H2,1H3,(H,23,25)/t12-,13+,17+,19+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide?
N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide has a molecular weight of 368.40 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[(2,4,5-trifluorophenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide is sourced from PubChem (CID 155509379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).