N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide

C22H25FN4O2 — CID 75410611

IUPACN-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)cc1
InChIInChI=1S/C22H25FN4O2/c1-15(28)24-17-9-7-16(8-10-17)11-27-12-18(23)21(13-27)29-14-22-25-19-5-3-4-6-20(19)26(22)2/h3-10,18,21H,11-14H2,1-2H3,(H,24,28)/t18-,21+/m1/s1
InChIKeyMQPUHZKHKHRRCD-NQIIRXRSSA-N
MW396.47 g/mol
LogP3.27
Rot. Bonds6

About N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide

N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 75410611) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
PubChem CID75410611
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC NameN-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)cc1
InChIInChI=1S/C22H25FN4O2/c1-15(28)24-17-9-7-16(8-10-17)11-27-12-18(23)21(13-27)29-14-22-25-19-5-3-4-6-20(19)26(22)2/h3-10,18,21H,11-14H2,1-2H3,(H,24,28)/t18-,21+/m1/s1
InChIKeyMQPUHZKHKHRRCD-NQIIRXRSSA-N
XLogP3.27
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide (CID 75410611) is N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4n3C)C2)cc1.
What is the InChIKey of N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is MQPUHZKHKHRRCD-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-15(28)24-17-9-7-16(8-10-17)11-27-12-18(23)21(13-27)29-14-22-25-19-5-3-4-6-20(19)26(22)2/h3-10,18,21H,11-14H2,1-2H3,(H,24,28)/t18-,21+/m1/s1.
What are the key properties of N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,4S)-3-fluoro-4-[(1-methylbenzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 75410611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).