(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide

C21H25FN2O — CID 118039063

IUPAC(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N(CCc2ccccc2)C(=O)[C@H]2CCN[C@H]2C)ccc1F
InChIInChI=1S/C21H25FN2O/c1-15-14-18(8-9-20(15)22)24(13-11-17-6-4-3-5-7-17)21(25)19-10-12-23-16(19)2/h3-9,14,16,19,23H,10-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyYITFICMPSYUJFU-LPHOPBHVSA-N
MW340.44 g/mol
LogP3.71
Rot. Bonds5

About (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide

(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 118039063) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID118039063
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(N(CCc2ccccc2)C(=O)[C@H]2CCN[C@H]2C)ccc1F
InChIInChI=1S/C21H25FN2O/c1-15-14-18(8-9-20(15)22)24(13-11-17-6-4-3-5-7-17)21(25)19-10-12-23-16(19)2/h3-9,14,16,19,23H,10-13H2,1-2H3/t16-,19-/m0/s1
InChIKeyYITFICMPSYUJFU-LPHOPBHVSA-N
XLogP3.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide (CID 118039063) is (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide is Cc1cc(N(CCc2ccccc2)C(=O)[C@H]2CCN[C@H]2C)ccc1F.
What is the InChIKey of (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is YITFICMPSYUJFU-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-15-14-18(8-9-20(15)22)24(13-11-17-6-4-3-5-7-17)21(25)19-10-12-23-16(19)2/h3-9,14,16,19,23H,10-13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide?
(2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 340.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(4-fluoro-3-methylphenyl)-2-methyl-N-(2-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 118039063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).