4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide

C14H18FN3O — CID 82852777

IUPAC4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
SMILESNC(=O)c1ccc(F)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C14H18FN3O/c15-10-4-3-9(14(16)19)8-12(10)17-11-5-7-18-6-1-2-13(11)18/h3-4,8,11,13,17H,1-2,5-7H2,(H2,16,19)
InChIKeyCKSLMDVNXNHVND-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.57
Rot. Bonds3

About 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide

4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide (PubChem CID 82852777) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide.

Molecular Properties

Compound Name4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
PubChem CID82852777
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
SMILESNC(=O)c1ccc(F)c(NC2CCN3CCCC23)c1
InChIInChI=1S/C14H18FN3O/c15-10-4-3-9(14(16)19)8-12(10)17-11-5-7-18-6-1-2-13(11)18/h3-4,8,11,13,17H,1-2,5-7H2,(H2,16,19)
InChIKeyCKSLMDVNXNHVND-UHFFFAOYSA-N
XLogP1.57
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
2,3-difluoro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzenecarbothioamide
CID 107934738
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 114895544
4-fluoro-3-[(1-methylpyrrolidin-3-yl)amino]benzamide
CID 62975237
4-fluoro-3-(spiro[4.5]decan-8-ylamino)benzamide
CID 114817334
4-fluoro-3-(thiolan-3-ylamino)benzamide
CID 43700954
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
CID 114480105
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluoro-3-sulfanylbenzamide
CID 107025814
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853733
1-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-4-fluorobenzene-1,2-diamine
CID 54968154
4-[(2-aminocyclopentyl)amino]-3-fluorobenzamide
CID 55169514

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The IUPAC name of 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide (CID 82852777) is 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide.
What is the SMILES notation for 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The canonical SMILES for 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide is NC(=O)c1ccc(F)c(NC2CCN3CCCC23)c1.
What is the InChIKey of 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
The InChIKey is CKSLMDVNXNHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-10-4-3-9(14(16)19)8-12(10)17-11-5-7-18-6-1-2-13(11)18/h3-4,8,11,13,17H,1-2,5-7H2,(H2,16,19).
What are the key properties of 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide?
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide has a molecular weight of 263.32 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide is sourced from PubChem (CID 82852777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).