3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide

C19H26ClFN2O2 — CID 169215481

IUPAC3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide
SMILESCC1(C)C[C@@H](CNC2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)CCO1
InChIInChI=1S/C19H26ClFN2O2/c1-19(2)10-12(3-4-25-19)11-22-16-8-17(9-16)23-18(24)13-5-14(20)7-15(21)6-13/h5-7,12,16-17,22H,3-4,8-11H2,1-2H3,(H,23,24)/t12-,16?,17?/m0/s1
InChIKeyFFMLOKKYAIDGQM-CDEQTRAXSA-N
MW368.88 g/mol
LogP3.53
Rot. Bonds5

About 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide

3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide (PubChem CID 169215481) has the molecular formula C19H26ClFN2O2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide
PubChem CID169215481
Molecular FormulaC19H26ClFN2O2
Molecular Weight368.88 g/mol
Exact Mass368.17
IUPAC Name3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide
SMILESCC1(C)C[C@@H](CNC2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)CCO1
InChIInChI=1S/C19H26ClFN2O2/c1-19(2)10-12(3-4-25-19)11-22-16-8-17(9-16)23-18(24)13-5-14(20)7-15(21)6-13/h5-7,12,16-17,22H,3-4,8-11H2,1-2H3,(H,23,24)/t12-,16?,17?/m0/s1
InChIKeyFFMLOKKYAIDGQM-CDEQTRAXSA-N
XLogP3.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.88
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-(2,2-dimethylbutylamino)cyclobutyl]-5-fluorobenzamide
CID 169215470
N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 114453071
N-[(1R,3R)-3-aminocyclopentyl]-3-chloro-5-fluorobenzamide
CID 175943327
3-chloro-N-[3-(2-cyclopentylethylamino)-1-methylcyclobutyl]-5-fluorobenzamide
CID 169215368
3-chloro-N-[(1S,3S)-3-[(2-cyclohexyl-2-fluoroethyl)amino]cyclopentyl]-5-fluorobenzamide
CID 169215348
2-chloro-N-(2,2-dimethyloxan-4-yl)-6-methylpyridine-4-carboxamide
CID 113378498
3-chloro-5-fluoro-N-[(1R,3R)-3-[[2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]cyclopentyl]benzamide
CID 169215317
3-amino-N-(2,2-dimethyloxan-4-yl)-2,6-difluorobenzamide
CID 83027170
3-(chloromethyl)-N-(2,2-dimethyloxan-4-yl)benzamide
CID 83033483
6-amino-5-chloro-N-(2,2-dimethyloxan-4-yl)pyridine-3-carboxamide
CID 115563972
3-chloro-5-fluoro-N-[(1S,3S)-3-[[2-(trifluoromethyl)-1,3-oxazol-4-yl]methylamino]cyclopentyl]benzamide
CID 169215562
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide?
The IUPAC name of 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide (CID 169215481) is 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide?
The canonical SMILES for 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide is CC1(C)C[C@@H](CNC2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)CCO1.
What is the InChIKey of 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide?
The InChIKey is FFMLOKKYAIDGQM-CDEQTRAXSA-N. The full InChI is InChI=1S/C19H26ClFN2O2/c1-19(2)10-12(3-4-25-19)11-22-16-8-17(9-16)23-18(24)13-5-14(20)7-15(21)6-13/h5-7,12,16-17,22H,3-4,8-11H2,1-2H3,(H,23,24)/t12-,16?,17?/m0/s1.
What are the key properties of 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide?
3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide has a molecular weight of 368.88 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide is sourced from PubChem (CID 169215481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).