N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide

C22H21Cl2F3N2O — CID 53316381

IUPACN-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1
InChIKeyVUBUDJCRCAHMBH-FOIQADDNSA-N
MW457.32 g/mol
LogP5.83
Rot. Bonds4

About N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide

N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide (PubChem CID 53316381) has the molecular formula C22H21Cl2F3N2O and a molecular weight of 457.32 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide
PubChem CID53316381
Molecular FormulaC22H21Cl2F3N2O
Molecular Weight457.32 g/mol
Exact Mass456.10
IUPAC NameN-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide
SMILESO=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1
InChIKeyVUBUDJCRCAHMBH-FOIQADDNSA-N
XLogP5.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide (CID 53316381) is N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide is O=C(N[C@H](c1ccccc1)[C@@H]1CN2CCC1CC2)c1c(Cl)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide?
The InChIKey is VUBUDJCRCAHMBH-FOIQADDNSA-N. The full InChI is InChI=1S/C22H21Cl2F3N2O/c23-17-7-6-16(22(25,26)27)19(24)18(17)21(30)28-20(14-4-2-1-3-5-14)15-12-29-10-8-13(15)9-11-29/h1-7,13,15,20H,8-12H2,(H,28,30)/t15-,20-/m1/s1.
What are the key properties of N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide?
N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide has a molecular weight of 457.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-phenylmethyl]-2,6-dichloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53316381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).