(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide

C19H26FN3O2 — CID 110875969

IUPAC(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1C
InChIInChI=1S/C19H26FN3O2/c1-13-6-7-16(10-14(13)2)21-19(25)23-12-15(20)11-17(23)18(24)22-8-4-3-5-9-22/h6-7,10,15,17H,3-5,8-9,11-12H2,1-2H3,(H,21,25)/t15-,17-/m0/s1
InChIKeyZTXWSTGMZKSRSB-RDJZCZTQSA-N
MW347.43 g/mol
LogP3.26
Rot. Bonds2

About (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide

(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide (PubChem CID 110875969) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
PubChem CID110875969
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1C
InChIInChI=1S/C19H26FN3O2/c1-13-6-7-16(10-14(13)2)21-19(25)23-12-15(20)11-17(23)18(24)22-8-4-3-5-9-22/h6-7,10,15,17H,3-5,8-9,11-12H2,1-2H3,(H,21,25)/t15-,17-/m0/s1
InChIKeyZTXWSTGMZKSRSB-RDJZCZTQSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide (CID 110875969) is (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCCCC2)cc1C.
What is the InChIKey of (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide?
The InChIKey is ZTXWSTGMZKSRSB-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-13-6-7-16(10-14(13)2)21-19(25)23-12-15(20)11-17(23)18(24)22-8-4-3-5-9-22/h6-7,10,15,17H,3-5,8-9,11-12H2,1-2H3,(H,21,25)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide?
(2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(3,4-dimethylphenyl)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 110875969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).