1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

C23H29FN7O+ — CID 6986079

IUPAC1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C23H28FN7O/c1-29(2)20-9-5-17(6-10-20)21(30-13-11-18(12-14-30)22(25)32)23-26-27-28-31(23)15-16-3-7-19(24)8-4-16/h3-10,18,21H,11-15H2,1-2H3,(H2,25,32)/p+1/t21-/m0/s1
InChIKeyFOYUETGHFJBRKQ-NRFANRHFSA-O
MW438.53 g/mol
LogP0.80
Rot. Bonds7

About 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide

1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (PubChem CID 6986079) has the molecular formula C23H29FN7O+ and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
PubChem CID6986079
Molecular FormulaC23H29FN7O+
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide
SMILESCN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C23H28FN7O/c1-29(2)20-9-5-17(6-10-20)21(30-13-11-18(12-14-30)22(25)32)23-26-27-28-31(23)15-16-3-7-19(24)8-4-16/h3-10,18,21H,11-15H2,1-2H3,(H2,25,32)/p+1/t21-/m0/s1
InChIKeyFOYUETGHFJBRKQ-NRFANRHFSA-O
XLogP0.80
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide (CID 6986079) is 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is CN(C)c1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
The InChIKey is FOYUETGHFJBRKQ-NRFANRHFSA-O. The full InChI is InChI=1S/C23H28FN7O/c1-29(2)20-9-5-17(6-10-20)21(30-13-11-18(12-14-30)22(25)32)23-26-27-28-31(23)15-16-3-7-19(24)8-4-16/h3-10,18,21H,11-15H2,1-2H3,(H2,25,32)/p+1/t21-/m0/s1.
What are the key properties of 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide?
1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[4-(dimethylamino)phenyl]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 6986079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).