(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid

C25H25F3N4O3 — CID 71110609

IUPAC(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]12
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)14-2-3-19-20(9-14)31-23(30-19)13-1-4-21(29-12-13)32-7-5-15(6-8-32)35-16-10-17-18(11-16)22(17)24(33)34/h1-4,9,12,15-18,22H,5-8,10-11H2,(H,30,31)(H,33,34)/t16?,17-,18+,22?
InChIKeyPVTQXWOCZXCWFB-CXOKAFIMSA-N
MW486.49 g/mol
LogP4.74
Rot. Bonds5

About (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid

(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 71110609) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID71110609
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]12
InChIInChI=1S/C25H25F3N4O3/c26-25(27,28)14-2-3-19-20(9-14)31-23(30-19)13-1-4-21(29-12-13)32-7-5-15(6-8-32)35-16-10-17-18(11-16)22(17)24(33)34/h1-4,9,12,15-18,22H,5-8,10-11H2,(H,30,31)(H,33,34)/t16?,17-,18+,22?
InChIKeyPVTQXWOCZXCWFB-CXOKAFIMSA-N
XLogP4.74
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid (CID 71110609) is (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CC(OC3CCN(c4ccc(-c5nc6ccc(C(F)(F)F)cc6[nH]5)cn4)CC3)C[C@@H]12.
What is the InChIKey of (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is PVTQXWOCZXCWFB-CXOKAFIMSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c26-25(27,28)14-2-3-19-20(9-14)31-23(30-19)13-1-4-21(29-12-13)32-7-5-15(6-8-32)35-16-10-17-18(11-16)22(17)24(33)34/h1-4,9,12,15-18,22H,5-8,10-11H2,(H,30,31)(H,33,34)/t16?,17-,18+,22?.
What are the key properties of (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid?
(1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 486.49 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]oxybicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 71110609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).