(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

C21H23FN6O — CID 164633498

IUPAC(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(F)c(-n2nnnc2C)c1
InChIInChI=1S/C21H23FN6O/c1-13-6-4-7-14(2)20(13)18-8-5-11-27(18)21(29)23-16-9-10-17(22)19(12-16)28-15(3)24-25-26-28/h4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H,23,29)/t18-/m0/s1
InChIKeyBXHSVCNWFKIRMK-SFHVURJKSA-N
MW394.45 g/mol
LogP4.10
Rot. Bonds3

About (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide

(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 164633498) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID164633498
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(F)c(-n2nnnc2C)c1
InChIInChI=1S/C21H23FN6O/c1-13-6-4-7-14(2)20(13)18-8-5-11-27(18)21(29)23-16-9-10-17(22)19(12-16)28-15(3)24-25-26-28/h4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H,23,29)/t18-/m0/s1
InChIKeyBXHSVCNWFKIRMK-SFHVURJKSA-N
XLogP4.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide (CID 164633498) is (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide is Cc1cccc(C)c1[C@@H]1CCCN1C(=O)Nc1ccc(F)c(-n2nnnc2C)c1.
What is the InChIKey of (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is BXHSVCNWFKIRMK-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13-6-4-7-14(2)20(13)18-8-5-11-27(18)21(29)23-16-9-10-17(22)19(12-16)28-15(3)24-25-26-28/h4,6-7,9-10,12,18H,5,8,11H2,1-3H3,(H,23,29)/t18-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide?
(2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethylphenyl)-N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 164633498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).