(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

C20H25ClFNOS2 — CID 50986064

IUPAC(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C20H25ClFNOS2/c1-23(12-16-17(21)6-3-7-18(16)22)19(24)13-10-14-4-2-5-15(11-13)20(14)25-8-9-26-20/h3,6-7,13-15H,2,4-5,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyVWBVWHLVBNLTBT-HUUCEWRRSA-N
MW414.01 g/mol
LogP5.44
Rot. Bonds3

About (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide

(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (PubChem CID 50986064) has the molecular formula C20H25ClFNOS2 and a molecular weight of 414.01 g/mol. Its IUPAC name is (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.

Molecular Properties

Compound Name(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
PubChem CID50986064
Molecular FormulaC20H25ClFNOS2
Molecular Weight414.01 g/mol
Exact Mass413.11
IUPAC Name(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1
InChIInChI=1S/C20H25ClFNOS2/c1-23(12-16-17(21)6-3-7-18(16)22)19(24)13-10-14-4-2-5-15(11-13)20(14)25-8-9-26-20/h3,6-7,13-15H,2,4-5,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyVWBVWHLVBNLTBT-HUUCEWRRSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.01
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide with MolForge

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Related Compounds

9-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983469
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119267724
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682870
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119682901
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 61165389
(2S)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 119267731
(2R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 93367483
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(1'R,5'S)-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxamide
CID 25382686
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 30278857
N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,5-dichlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31287206

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The IUPAC name of (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide (CID 50986064) is (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide.
What is the SMILES notation for (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The canonical SMILES for (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is CN(Cc1c(F)cccc1Cl)C(=O)C1C[C@H]2CCC[C@H](C1)C21SCCS1.
What is the InChIKey of (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
The InChIKey is VWBVWHLVBNLTBT-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H25ClFNOS2/c1-23(12-16-17(21)6-3-7-18(16)22)19(24)13-10-14-4-2-5-15(11-13)20(14)25-8-9-26-20/h3,6-7,13-15H,2,4-5,8-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide?
(1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide has a molecular weight of 414.01 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5'R)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide is sourced from PubChem (CID 50986064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).