3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide

C25H35F2N3O4 — CID 25211083

IUPAC3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1O
InChIInChI=1S/C25H35F2N3O4/c26-25(27)8-6-16(7-9-25)14-29(22(32)15-31)10-11-30-18-4-5-19(30)13-17(12-18)20-2-1-3-21(23(20)33)24(28)34/h1-3,16-19,31,33H,4-15H2,(H2,28,34)/t18-,19-/m1/s1
InChIKeyUKLITEGEUPNRDD-RTBURBONSA-N
MW479.57 g/mol
LogP2.85
Rot. Bonds8

About 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide

3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide (PubChem CID 25211083) has the molecular formula C25H35F2N3O4 and a molecular weight of 479.57 g/mol. Its IUPAC name is 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide
PubChem CID25211083
Molecular FormulaC25H35F2N3O4
Molecular Weight479.57 g/mol
Exact Mass479.26
IUPAC Name3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1O
InChIInChI=1S/C25H35F2N3O4/c26-25(27)8-6-16(7-9-25)14-29(22(32)15-31)10-11-30-18-4-5-19(30)13-17(12-18)20-2-1-3-21(23(20)33)24(28)34/h1-3,16-19,31,33H,4-15H2,(H2,28,34)/t18-,19-/m1/s1
InChIKeyUKLITEGEUPNRDD-RTBURBONSA-N
XLogP2.85
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide?
The IUPAC name of 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide (CID 25211083) is 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide.
What is the SMILES notation for 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide?
The canonical SMILES for 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide is NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CCN(CC2CCC(F)(F)CC2)C(=O)CO)c1O.
What is the InChIKey of 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide?
The InChIKey is UKLITEGEUPNRDD-RTBURBONSA-N. The full InChI is InChI=1S/C25H35F2N3O4/c26-25(27)8-6-16(7-9-25)14-29(22(32)15-31)10-11-30-18-4-5-19(30)13-17(12-18)20-2-1-3-21(23(20)33)24(28)34/h1-3,16-19,31,33H,4-15H2,(H2,28,34)/t18-,19-/m1/s1.
What are the key properties of 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide?
3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide has a molecular weight of 479.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5R)-8-[2-[(4,4-difluorocyclohexyl)methyl-(2-hydroxyacetyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-hydroxybenzamide is sourced from PubChem (CID 25211083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).