2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid

C28H31F3N4O3 — CID 71110174

IUPAC2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]2C1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)20-2-3-23-24(14-20)34-27(33-23)17-1-4-25(32-15-17)35-7-5-21(6-8-35)38-22-12-18-9-16(11-26(36)37)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,33,34)(H,36,37)/t16?,18-,19+,22?
InChIKeyXWFWMHMSWVEKAX-BHWSWFIUSA-N
MW528.58 g/mol
LogP5.91
Rot. Bonds6

About 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid

2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid (PubChem CID 71110174) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
PubChem CID71110174
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Name2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid
SMILESO=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]2C1
InChIInChI=1S/C28H31F3N4O3/c29-28(30,31)20-2-3-23-24(14-20)34-27(33-23)17-1-4-25(32-15-17)35-7-5-21(6-8-35)38-22-12-18-9-16(11-26(36)37)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,33,34)(H,36,37)/t16?,18-,19+,22?
InChIKeyXWFWMHMSWVEKAX-BHWSWFIUSA-N
XLogP5.91
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid (CID 71110174) is 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid is O=C(O)CC1C[C@@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]2C1.
What is the InChIKey of 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
The InChIKey is XWFWMHMSWVEKAX-BHWSWFIUSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c29-28(30,31)20-2-3-23-24(14-20)34-27(33-23)17-1-4-25(32-15-17)35-7-5-21(6-8-35)38-22-12-18-9-16(11-26(36)37)10-19(18)13-22/h1-4,14-16,18-19,21-22H,5-13H2,(H,33,34)(H,36,37)/t16?,18-,19+,22?.
What are the key properties of 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid?
2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid has a molecular weight of 528.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]acetic acid is sourced from PubChem (CID 71110174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).