(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride

C22H27ClF3N7O2 — CID 25233452

IUPAC(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N7O2.ClH/c23-22(24,25)14-5-3-12(4-6-14)20(33)32-15-7-8-16(32)11-13(10-15)18(26)21(34)31-9-1-2-17(31)19-27-29-30-28-19;/h3-6,13,15-18H,1-2,7-11,26H2,(H,27,28,29,30);1H/t13?,15?,16?,17-,18-;/m0./s1
InChIKeyGTRNYPZMOBFBAP-HIOQWTLUSA-N
MW513.95 g/mol
LogP2.71
Rot. Bonds4

About (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride

(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride (PubChem CID 25233452) has the molecular formula C22H27ClF3N7O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
PubChem CID25233452
Molecular FormulaC22H27ClF3N7O2
Molecular Weight513.95 g/mol
Exact Mass513.19
IUPAC Name(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
SMILESCl.N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N7O2.ClH/c23-22(24,25)14-5-3-12(4-6-14)20(33)32-15-7-8-16(32)11-13(10-15)18(26)21(34)31-9-1-2-17(31)19-27-29-30-28-19;/h3-6,13,15-18H,1-2,7-11,26H2,(H,27,28,29,30);1H/t13?,15?,16?,17-,18-;/m0./s1
InChIKeyGTRNYPZMOBFBAP-HIOQWTLUSA-N
XLogP2.71
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride (CID 25233452) is (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride is Cl.N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
The InChIKey is GTRNYPZMOBFBAP-HIOQWTLUSA-N. The full InChI is InChI=1S/C22H26F3N7O2.ClH/c23-22(24,25)14-5-3-12(4-6-14)20(33)32-15-7-8-16(32)11-13(10-15)18(26)21(34)31-9-1-2-17(31)19-27-29-30-28-19;/h3-6,13,15-18H,1-2,7-11,26H2,(H,27,28,29,30);1H/t13?,15?,16?,17-,18-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride?
(2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride has a molecular weight of 513.95 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride is sourced from PubChem (CID 25233452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).