N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

C23H25Cl2F3N2O — CID 24762225

IUPACN-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(N[C@H](c1ccccc1)[C@H]1CC[C@@H]2CCCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H24ClF3N2O.ClH/c24-20-17(10-6-11-18(20)23(25,26)27)22(30)28-21(15-7-2-1-3-8-15)19-13-12-16-9-4-5-14-29(16)19;/h1-3,6-8,10-11,16,19,21H,4-5,9,12-14H2,(H,28,30);1H/t16-,19+,21+;/m0./s1
InChIKeyCMLRHIFTUJARDI-PTAFNMJHSA-N
MW473.37 g/mol
LogP6.27
Rot. Bonds4

About N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride

N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 24762225) has the molecular formula C23H25Cl2F3N2O and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID24762225
Molecular FormulaC23H25Cl2F3N2O
Molecular Weight473.37 g/mol
Exact Mass472.13
IUPAC NameN-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(N[C@H](c1ccccc1)[C@H]1CC[C@@H]2CCCCN21)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H24ClF3N2O.ClH/c24-20-17(10-6-11-18(20)23(25,26)27)22(30)28-21(15-7-2-1-3-8-15)19-13-12-16-9-4-5-14-29(16)19;/h1-3,6-8,10-11,16,19,21H,4-5,9,12-14H2,(H,28,30);1H/t16-,19+,21+;/m0./s1
InChIKeyCMLRHIFTUJARDI-PTAFNMJHSA-N
XLogP6.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride (CID 24762225) is N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(N[C@H](c1ccccc1)[C@H]1CC[C@@H]2CCCCN21)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is CMLRHIFTUJARDI-PTAFNMJHSA-N. The full InChI is InChI=1S/C23H24ClF3N2O.ClH/c24-20-17(10-6-11-18(20)23(25,26)27)22(30)28-21(15-7-2-1-3-8-15)19-13-12-16-9-4-5-14-29(16)19;/h1-3,6-8,10-11,16,19,21H,4-5,9,12-14H2,(H,28,30);1H/t16-,19+,21+;/m0./s1.
What are the key properties of N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride?
N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 473.37 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(3R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-phenylmethyl]-2-chloro-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 24762225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).