4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid

C22H24FN3O3 — CID 75410745

IUPAC4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccc(C(=O)O)cc4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C22H24FN3O3/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-29-20-11-26(10-17(20)23)9-15-3-5-16(6-4-15)22(27)28/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)(H,27,28)/t17-,20+/m1/s1
InChIKeyKVAAPTLTWRRLLM-XLIONFOSSA-N
MW397.45 g/mol
LogP3.62
Rot. Bonds6

About 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid

4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 75410745) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid
PubChem CID75410745
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid
SMILESCc1cc2nc(CO[C@H]3CN(Cc4ccc(C(=O)O)cc4)C[C@H]3F)[nH]c2cc1C
InChIInChI=1S/C22H24FN3O3/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-29-20-11-26(10-17(20)23)9-15-3-5-16(6-4-15)22(27)28/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)(H,27,28)/t17-,20+/m1/s1
InChIKeyKVAAPTLTWRRLLM-XLIONFOSSA-N
XLogP3.62
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid (CID 75410745) is 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid is Cc1cc2nc(CO[C@H]3CN(Cc4ccc(C(=O)O)cc4)C[C@H]3F)[nH]c2cc1C.
What is the InChIKey of 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is KVAAPTLTWRRLLM-XLIONFOSSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-7-18-19(8-14(13)2)25-21(24-18)12-29-20-11-26(10-17(20)23)9-15-3-5-16(6-4-15)22(27)28/h3-8,17,20H,9-12H2,1-2H3,(H,24,25)(H,27,28)/t17-,20+/m1/s1.
What are the key properties of 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid?
4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 397.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-3-[(5,6-dimethyl-1H-benzimidazol-2-yl)methoxy]-4-fluoropyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75410745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).