2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

C25H26ClF3N4O2 — CID 56602636

IUPAC2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C25H26ClF3N4O2/c26-18-12-17(25(27,28)29)13-19-22(18)32-23(31-19)16-1-2-20(30-14-16)33-9-7-24(8-10-33)5-3-15(4-6-24)11-21(34)35/h1-2,12-15H,3-11H2,(H,31,32)(H,34,35)
InChIKeyYMFKNWQSEFRTME-UHFFFAOYSA-N
MW506.96 g/mol
LogP6.55
Rot. Bonds4

About 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 56602636) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
PubChem CID56602636
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid
SMILESO=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)cn1)CC2
InChIInChI=1S/C25H26ClF3N4O2/c26-18-12-17(25(27,28)29)13-19-22(18)32-23(31-19)16-1-2-20(30-14-16)33-9-7-24(8-10-33)5-3-15(4-6-24)11-21(34)35/h1-2,12-15H,3-11H2,(H,31,32)(H,34,35)
InChIKeyYMFKNWQSEFRTME-UHFFFAOYSA-N
XLogP6.55
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The IUPAC name of 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid (CID 56602636) is 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid.
What is the SMILES notation for 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The canonical SMILES for 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is O=C(O)CC1CCC2(CC1)CCN(c1ccc(-c3nc4c(Cl)cc(C(F)(F)F)cc4[nH]3)cn1)CC2.
What is the InChIKey of 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
The InChIKey is YMFKNWQSEFRTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c26-18-12-17(25(27,28)29)13-19-22(18)32-23(31-19)16-1-2-20(30-14-16)33-9-7-24(8-10-33)5-3-15(4-6-24)11-21(34)35/h1-2,12-15H,3-11H2,(H,31,32)(H,34,35).
What are the key properties of 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid?
2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 506.96 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-3-azaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 56602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).