[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium

C21H24FN6O+ — CID 91895840

IUPAC[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN6O/c1-14(20(23)21(29)27-10-9-18(22)12-27)15-5-7-16(8-6-15)17-3-2-4-19(11-17)28-13-24-25-26-28/h2-8,11,13-14,18,20H,9-10,12,23H2,1H3/p+1/t14-,18-,20-/m0/s1
InChIKeyCJTOOQZVDDNOCD-DCPHZVHLSA-O
MW395.46 g/mol
LogP1.61
Rot. Bonds5

About [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium

[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium (PubChem CID 91895840) has the molecular formula C21H24FN6O+ and a molecular weight of 395.46 g/mol. Its IUPAC name is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium
PubChem CID91895840
Molecular FormulaC21H24FN6O+
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium
SMILESC[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C21H23FN6O/c1-14(20(23)21(29)27-10-9-18(22)12-27)15-5-7-16(8-6-15)17-3-2-4-19(11-17)28-13-24-25-26-28/h2-8,11,13-14,18,20H,9-10,12,23H2,1H3/p+1/t14-,18-,20-/m0/s1
InChIKeyCJTOOQZVDDNOCD-DCPHZVHLSA-O
XLogP1.61
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 3216697
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 3216701
2-Acetylamino-3-(4-fluoro-phenyl)-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-propionamide
CID 649890
Pyrrolidine-1,2-dicarboxylic acid 2-[(3-methyl-4-tetrazol-1-yl-phenyl)-amide] 1-p-tolylamide
CID 3219768
1-N-(4-propan-2-ylphenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 3230219
2-acetamido-3-(3,4-difluorophenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
CID 3231809
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
CID 24686426
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332921
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-tetrazol-1-yl-benzyl)-acetamide
CID 44333068
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butanamide;2,2,2-trifluoroacetic acid
CID 49797014
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797077
N-methyl-2-[4-(tetrazol-1-yl)phenyl]-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
CID 56643412

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium (CID 91895840) is [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium is C[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium?
The InChIKey is CJTOOQZVDDNOCD-DCPHZVHLSA-O. The full InChI is InChI=1S/C21H23FN6O/c1-14(20(23)21(29)27-10-9-18(22)12-27)15-5-7-16(8-6-15)17-3-2-4-19(11-17)28-13-24-25-26-28/h2-8,11,13-14,18,20H,9-10,12,23H2,1H3/p+1/t14-,18-,20-/m0/s1.
What are the key properties of [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium?
[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium has a molecular weight of 395.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-[3-(tetrazol-1-yl)phenyl]phenyl]butan-2-yl]azanium is sourced from PubChem (CID 91895840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).