N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

C20H23FN2O3 — CID 110202541

IUPACN-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C20H23FN2O3/c1-26-19-9-14(7-8-17(19)21)10-23-11-16(13-24)18(12-23)22-20(25)15-5-3-2-4-6-15/h2-9,16,18,24H,10-13H2,1H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyPLUBRDOPCHLLMK-FUHWJXTLSA-N
MW358.41 g/mol
LogP2.06
Rot. Bonds6

About N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (PubChem CID 110202541) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
PubChem CID110202541
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC NameN-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESCOc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)ccc1F
InChIInChI=1S/C20H23FN2O3/c1-26-19-9-14(7-8-17(19)21)10-23-11-16(13-24)18(12-23)22-20(25)15-5-3-2-4-6-15/h2-9,16,18,24H,10-13H2,1H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyPLUBRDOPCHLLMK-FUHWJXTLSA-N
XLogP2.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (CID 110202541) is N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is COc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)ccc1F.
What is the InChIKey of N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is PLUBRDOPCHLLMK-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-26-19-9-14(7-8-17(19)21)10-23-11-16(13-24)18(12-23)22-20(25)15-5-3-2-4-6-15/h2-9,16,18,24H,10-13H2,1H3,(H,22,25)/t16-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 358.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(4-fluoro-3-methoxyphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).