(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C18H21F2NO2 — CID 26526461

IUPAC(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESC[C@@H](NC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO2/c1-10(11-5-6-15(19)16(20)9-11)21-18(23)14-7-12-3-2-4-13(8-14)17(12)22/h5-6,9-10,12-14H,2-4,7-8H2,1H3,(H,21,23)/t10-,12-,13+,14?/m1/s1
InChIKeyLKSFKLGIWIOFNC-BKQLOGFTSA-N
MW321.37 g/mol
LogP3.54
Rot. Bonds3

About (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 26526461) has the molecular formula C18H21F2NO2 and a molecular weight of 321.37 g/mol. Its IUPAC name is (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID26526461
Molecular FormulaC18H21F2NO2
Molecular Weight321.37 g/mol
Exact Mass321.15
IUPAC Name(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESC[C@@H](NC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H21F2NO2/c1-10(11-5-6-15(19)16(20)9-11)21-18(23)14-7-12-3-2-4-13(8-14)17(12)22/h5-6,9-10,12-14H,2-4,7-8H2,1H3,(H,21,23)/t10-,12-,13+,14?/m1/s1
InChIKeyLKSFKLGIWIOFNC-BKQLOGFTSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 16548243
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 43007222
N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 42958521
2-[1-(3,4-difluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 126786554
N-[1-(3,4-difluorophenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119269548
(2S,4S)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120637835
9-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120991008
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
(2S,4S)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxamide
CID 120625124
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187272
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 112764157

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 26526461) is (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is C[C@@H](NC(=O)C1C[C@H]2CCC[C@@H](C1)C2=O)c1ccc(F)c(F)c1.
What is the InChIKey of (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is LKSFKLGIWIOFNC-BKQLOGFTSA-N. The full InChI is InChI=1S/C18H21F2NO2/c1-10(11-5-6-15(19)16(20)9-11)21-18(23)14-7-12-3-2-4-13(8-14)17(12)22/h5-6,9-10,12-14H,2-4,7-8H2,1H3,(H,21,23)/t10-,12-,13+,14?/m1/s1.
What are the key properties of (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
(1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 26526461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).