3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide

C18H22FN3OS — CID 99874628

IUPAC3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
SMILESCc1cc(CCC(=O)NC[C@H]2CCCN2c2nccs2)ccc1F
InChIInChI=1S/C18H22FN3OS/c1-13-11-14(4-6-16(13)19)5-7-17(23)21-12-15-3-2-9-22(15)18-20-8-10-24-18/h4,6,8,10-11,15H,2-3,5,7,9,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyMKUNBXGIMUSJJD-OAHLLOKOSA-N
MW347.46 g/mol
LogP3.31
Rot. Bonds6

About 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide

3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide (PubChem CID 99874628) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
PubChem CID99874628
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide
SMILESCc1cc(CCC(=O)NC[C@H]2CCCN2c2nccs2)ccc1F
InChIInChI=1S/C18H22FN3OS/c1-13-11-14(4-6-16(13)19)5-7-17(23)21-12-15-3-2-9-22(15)18-20-8-10-24-18/h4,6,8,10-11,15H,2-3,5,7,9,12H2,1H3,(H,21,23)/t15-/m1/s1
InChIKeyMKUNBXGIMUSJJD-OAHLLOKOSA-N
XLogP3.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide (CID 99874628) is 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide is Cc1cc(CCC(=O)NC[C@H]2CCCN2c2nccs2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
The InChIKey is MKUNBXGIMUSJJD-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-13-11-14(4-6-16(13)19)5-7-17(23)21-12-15-3-2-9-22(15)18-20-8-10-24-18/h4,6,8,10-11,15H,2-3,5,7,9,12H2,1H3,(H,21,23)/t15-/m1/s1.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide?
3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide has a molecular weight of 347.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-N-[[(2R)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 99874628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).