N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide

C21H28FN3O2 — CID 167822071

IUPACN-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide
SMILESCc1cc(F)cc(C(=O)N2CC(CNC(=O)C3CCCC3)N3CCC2C3)c1
InChIInChI=1S/C21H28FN3O2/c1-14-8-16(10-17(22)9-14)21(27)25-13-19(24-7-6-18(25)12-24)11-23-20(26)15-4-2-3-5-15/h8-10,15,18-19H,2-7,11-13H2,1H3,(H,23,26)
InChIKeyNLNRSVFTEDHOGE-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.34
Rot. Bonds4

About N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide

N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide (PubChem CID 167822071) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide
PubChem CID167822071
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide
SMILESCc1cc(F)cc(C(=O)N2CC(CNC(=O)C3CCCC3)N3CCC2C3)c1
InChIInChI=1S/C21H28FN3O2/c1-14-8-16(10-17(22)9-14)21(27)25-13-19(24-7-6-18(25)12-24)11-23-20(26)15-4-2-3-5-15/h8-10,15,18-19H,2-7,11-13H2,1H3,(H,23,26)
InChIKeyNLNRSVFTEDHOGE-UHFFFAOYSA-N
XLogP2.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide with MolForge

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Related Compounds

3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
cis-(1S,2R)-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(5-methylthiophen-2-yl)cyclopropane-1-carboxamide
CID 98886346
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
CID 56826500
1-(3,5-dimethylbenzoyl)-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 46488775
4-acetyl-N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 97331275
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 113396040
methyl 1-(3,5-difluorobenzoyl)piperidine-2-carboxylate
CID 115280018
1-(3,5-dimethylbenzoyl)-N-[2-(methylamino)ethyl]piperidine-3-carboxamide
CID 119500647
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide?
The IUPAC name of N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide (CID 167822071) is N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide?
The canonical SMILES for N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide is Cc1cc(F)cc(C(=O)N2CC(CNC(=O)C3CCCC3)N3CCC2C3)c1.
What is the InChIKey of N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide?
The InChIKey is NLNRSVFTEDHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-14-8-16(10-17(22)9-14)21(27)25-13-19(24-7-6-18(25)12-24)11-23-20(26)15-4-2-3-5-15/h8-10,15,18-19H,2-7,11-13H2,1H3,(H,23,26).
What are the key properties of N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide?
N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide has a molecular weight of 373.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-fluoro-5-methylbenzoyl)-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]cyclopentanecarboxamide is sourced from PubChem (CID 167822071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).