N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide

C25H28Cl2N2O2 — CID 46890216

IUPACN-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(Cl)c2Cl)c1
InChIInChI=1S/C25H28Cl2N2O2/c1-15(30)28-17-7-5-6-16(10-17)19-8-9-20(22(27)21(19)26)23(31)29-14-25(4)12-18(29)11-24(2,3)13-25/h5-10,18H,11-14H2,1-4H3,(H,28,30)/t18-,25-/m1/s1
InChIKeyXLJIRJVTVFQJAZ-IQGLISFBSA-N
MW459.42 g/mol
LogP6.66
Rot. Bonds3

About N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide

N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide (PubChem CID 46890216) has the molecular formula C25H28Cl2N2O2 and a molecular weight of 459.42 g/mol. Its IUPAC name is N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide
PubChem CID46890216
Molecular FormulaC25H28Cl2N2O2
Molecular Weight459.42 g/mol
Exact Mass458.15
IUPAC NameN-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(Cl)c2Cl)c1
InChIInChI=1S/C25H28Cl2N2O2/c1-15(30)28-17-7-5-6-16(10-17)19-8-9-20(22(27)21(19)26)23(31)29-14-25(4)12-18(29)11-24(2,3)13-25/h5-10,18H,11-14H2,1-4H3,(H,28,30)/t18-,25-/m1/s1
InChIKeyXLJIRJVTVFQJAZ-IQGLISFBSA-N
XLogP6.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide (CID 46890216) is N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)c(Cl)c2Cl)c1.
What is the InChIKey of N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide?
The InChIKey is XLJIRJVTVFQJAZ-IQGLISFBSA-N. The full InChI is InChI=1S/C25H28Cl2N2O2/c1-15(30)28-17-7-5-6-16(10-17)19-8-9-20(22(27)21(19)26)23(31)29-14-25(4)12-18(29)11-24(2,3)13-25/h5-10,18H,11-14H2,1-4H3,(H,28,30)/t18-,25-/m1/s1.
What are the key properties of N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide?
N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide has a molecular weight of 459.42 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,3-dichloro-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 46890216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).