N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

C26H28FN3O2 — CID 50996053

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1ncccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIInChI=1S/C26H28FN3O2/c1-30(17-24-22(27)8-5-15-28-24)26(32)20-11-9-18(10-12-20)16-21-13-14-23(29-21)25(31)19-6-3-2-4-7-19/h2-12,15,21,23,25,29,31H,13-14,16-17H2,1H3/t21-,23+,25+/m0/s1
InChIKeyHJNQUPOHLYHFCU-QQKQFIJSSA-N
MW433.53 g/mol
LogP3.89
Rot. Bonds7

About N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide

N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (PubChem CID 50996053) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
PubChem CID50996053
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
SMILESCN(Cc1ncccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIInChI=1S/C26H28FN3O2/c1-30(17-24-22(27)8-5-15-28-24)26(32)20-11-9-18(10-12-20)16-21-13-14-23(29-21)25(31)19-6-3-2-4-7-19/h2-12,15,21,23,25,29,31H,13-14,16-17H2,1H3/t21-,23+,25+/m0/s1
InChIKeyHJNQUPOHLYHFCU-QQKQFIJSSA-N
XLogP3.89
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide (CID 50996053) is N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is CN(Cc1ncccc1F)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
The InChIKey is HJNQUPOHLYHFCU-QQKQFIJSSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-30(17-24-22(27)8-5-15-28-24)26(32)20-11-9-18(10-12-20)16-21-13-14-23(29-21)25(31)19-6-3-2-4-7-19/h2-12,15,21,23,25,29,31H,13-14,16-17H2,1H3/t21-,23+,25+/m0/s1.
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide?
N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide has a molecular weight of 433.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 50996053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).