N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide

C21H22F2N4O2 — CID 75410644

IUPACN-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13(28)24-16-5-2-14(3-6-16)9-27-10-17(23)20(11-27)29-12-21-25-18-7-4-15(22)8-19(18)26-21/h2-8,17,20H,9-12H2,1H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
InChIKeyTUFXRJPDLMMYDJ-XLIONFOSSA-N
MW400.43 g/mol
LogP3.40
Rot. Bonds6

About N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide

N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 75410644) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
PubChem CID75410644
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC NameN-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1
InChIInChI=1S/C21H22F2N4O2/c1-13(28)24-16-5-2-14(3-6-16)9-27-10-17(23)20(11-27)29-12-21-25-18-7-4-15(22)8-19(18)26-21/h2-8,17,20H,9-12H2,1H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1
InChIKeyTUFXRJPDLMMYDJ-XLIONFOSSA-N
XLogP3.40
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide (CID 75410644) is N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)cc1.
What is the InChIKey of N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is TUFXRJPDLMMYDJ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-13(28)24-16-5-2-14(3-6-16)9-27-10-17(23)20(11-27)29-12-21-25-18-7-4-15(22)8-19(18)26-21/h2-8,17,20H,9-12H2,1H3,(H,24,28)(H,25,26)/t17-,20+/m1/s1.
What are the key properties of N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,4S)-3-fluoro-4-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]pyrrolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 75410644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).