2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid

C30H31FN4O3S — CID 20694255

IUPAC2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc21
InChIInChI=1S/C30H31FN4O3S/c31-24-6-4-20(5-7-24)21-8-11-33(12-9-21)14-23-15-34(16-26(23)22-10-13-39-18-22)30(38)25-2-1-3-27-29(25)32-19-35(27)17-28(36)37/h1-7,10,13,18-19,21,23,26H,8-9,11-12,14-17H2,(H,36,37)/t23-,26+/m1/s1
InChIKeyKZXRHQZTURJUQD-BVAGGSTKSA-N
MW546.67 g/mol
LogP5.06
Rot. Bonds7

About 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid

2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid (PubChem CID 20694255) has the molecular formula C30H31FN4O3S and a molecular weight of 546.67 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
PubChem CID20694255
Molecular FormulaC30H31FN4O3S
Molecular Weight546.67 g/mol
Exact Mass546.21
IUPAC Name2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc21
InChIInChI=1S/C30H31FN4O3S/c31-24-6-4-20(5-7-24)21-8-11-33(12-9-21)14-23-15-34(16-26(23)22-10-13-39-18-22)30(38)25-2-1-3-27-29(25)32-19-35(27)17-28(36)37/h1-7,10,13,18-19,21,23,26H,8-9,11-12,14-17H2,(H,36,37)/t23-,26+/m1/s1
InChIKeyKZXRHQZTURJUQD-BVAGGSTKSA-N
XLogP5.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid (CID 20694255) is 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1cnc2c(C(=O)N3C[C@@H](CN4CCC(c5ccc(F)cc5)CC4)[C@H](c4ccsc4)C3)cccc21.
What is the InChIKey of 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid?
The InChIKey is KZXRHQZTURJUQD-BVAGGSTKSA-N. The full InChI is InChI=1S/C30H31FN4O3S/c31-24-6-4-20(5-7-24)21-8-11-33(12-9-21)14-23-15-34(16-26(23)22-10-13-39-18-22)30(38)25-2-1-3-27-29(25)32-19-35(27)17-28(36)37/h1-7,10,13,18-19,21,23,26H,8-9,11-12,14-17H2,(H,36,37)/t23-,26+/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid?
2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid has a molecular weight of 546.67 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidine-1-carbonyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 20694255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).