2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride

C16H22ClFN6O — CID 171711219

IUPAC2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCc1nn[nH]n1)c1cc(CC2CCNC2)ccc1F
InChIInChI=1S/C16H21FN6O.ClH/c17-14-4-3-11(8-12-5-7-18-10-12)9-13(14)16(24)19-6-1-2-15-20-22-23-21-15;/h3-4,9,12,18H,1-2,5-8,10H2,(H,19,24)(H,20,21,22,23);1H
InChIKeyFHNJBMSGNNXIDT-UHFFFAOYSA-N
MW368.84 g/mol
LogP1.28
Rot. Bonds7

About 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride

2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride (PubChem CID 171711219) has the molecular formula C16H22ClFN6O and a molecular weight of 368.84 g/mol. Its IUPAC name is 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
PubChem CID171711219
Molecular FormulaC16H22ClFN6O
Molecular Weight368.84 g/mol
Exact Mass368.15
IUPAC Name2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
SMILESCl.O=C(NCCCc1nn[nH]n1)c1cc(CC2CCNC2)ccc1F
InChIInChI=1S/C16H21FN6O.ClH/c17-14-4-3-11(8-12-5-7-18-10-12)9-13(14)16(24)19-6-1-2-15-20-22-23-21-15;/h3-4,9,12,18H,1-2,5-8,10H2,(H,19,24)(H,20,21,22,23);1H
InChIKeyFHNJBMSGNNXIDT-UHFFFAOYSA-N
XLogP1.28
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171707945
N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171713385
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712860
2,5-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534638
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171325716
N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171712805
2,4-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536472
2-fluoro-5-(2-oxoimidazolidin-1-yl)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537575
2,3,4-trifluoro-N-(pyrrolidin-3-ylmethyl)benzamide
CID 80564595
2-chloro-4,5-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119536489
N-[2-(1H-imidazol-2-yl)ethyl]-4-(pyrrolidin-3-ylmethyl)benzamide;dihydrochloride
CID 171325623

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride?
The IUPAC name of 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride (CID 171711219) is 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride.
What is the SMILES notation for 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride?
The canonical SMILES for 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride is Cl.O=C(NCCCc1nn[nH]n1)c1cc(CC2CCNC2)ccc1F.
What is the InChIKey of 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride?
The InChIKey is FHNJBMSGNNXIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O.ClH/c17-14-4-3-11(8-12-5-7-18-10-12)9-13(14)16(24)19-6-1-2-15-20-22-23-21-15;/h3-4,9,12,18H,1-2,5-8,10H2,(H,19,24)(H,20,21,22,23);1H.
What are the key properties of 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride?
2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride has a molecular weight of 368.84 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride is sourced from PubChem (CID 171711219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).