1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C26H27F2N7O3 — CID 178013677

IUPAC1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)[C@H](O)C1
InChIInChI=1S/C26H27F2N7O3/c1-4-23(37)33-10-8-20(21(36)13-33)35-15(2)24(31-32-35)17-11-19-25(34(14-30-19)26(27)28)22(12-17)38-16(3)18-7-5-6-9-29-18/h4-7,9,11-12,14,16,20-21,26,36H,1,8,10,13H2,2-3H3/t16-,20-,21-/m1/s1
InChIKeyBXJZWYJGEAZGPB-MAODMQOUSA-N
MW523.54 g/mol
LogP3.85
Rot. Bonds7

About 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 178013677) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID178013677
Molecular FormulaC26H27F2N7O3
Molecular Weight523.54 g/mol
Exact Mass523.21
IUPAC Name1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)[C@H](O)C1
InChIInChI=1S/C26H27F2N7O3/c1-4-23(37)33-10-8-20(21(36)13-33)35-15(2)24(31-32-35)17-11-19-25(34(14-30-19)26(27)28)22(12-17)38-16(3)18-7-5-6-9-29-18/h4-7,9,11-12,14,16,20-21,26,36H,1,8,10,13H2,2-3H3/t16-,20-,21-/m1/s1
InChIKeyBXJZWYJGEAZGPB-MAODMQOUSA-N
XLogP3.85
TPSA111.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 178013677) is 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nnc(-c3cc(O[C@H](C)c4ccccn4)c4c(c3)ncn4C(F)F)c2C)[C@H](O)C1.
What is the InChIKey of 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is BXJZWYJGEAZGPB-MAODMQOUSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-4-23(37)33-10-8-20(21(36)13-33)35-15(2)24(31-32-35)17-11-19-25(34(14-30-19)26(27)28)22(12-17)38-16(3)18-7-5-6-9-29-18/h4-7,9,11-12,14,16,20-21,26,36H,1,8,10,13H2,2-3H3/t16-,20-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 523.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-[4-[1-(difluoromethyl)-7-[(1R)-1-pyridin-2-ylethoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178013677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).