3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

C26H22F6N2O3 — CID 87512737

IUPAC3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21F3N2O.C2HF3O2/c25-24(26,27)22-13-18(15-6-3-7-19(10-15)23(28)30)8-9-20(22)14-29-21-11-16-4-1-2-5-17(16)12-21;3-2(4,5)1(6)7/h1-10,13,21,29H,11-12,14H2,(H2,28,30);(H,6,7)
InChIKeyCOPWDESHCQNVPL-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.36
Rot. Bonds5

About 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 87512737) has the molecular formula C26H22F6N2O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID87512737
Molecular FormulaC26H22F6N2O3
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H21F3N2O.C2HF3O2/c25-24(26,27)22-13-18(15-6-3-7-19(10-15)23(28)30)8-9-20(22)14-29-21-11-16-4-1-2-5-17(16)12-21;3-2(4,5)1(6)7/h1-10,13,21,29H,11-12,14H2,(H2,28,30);(H,6,7)
InChIKeyCOPWDESHCQNVPL-UHFFFAOYSA-N
XLogP5.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 87512737) is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(-c2ccc(CNC3Cc4ccccc4C3)c(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is COPWDESHCQNVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O.C2HF3O2/c25-24(26,27)22-13-18(15-6-3-7-19(10-15)23(28)30)8-9-20(22)14-29-21-11-16-4-1-2-5-17(16)12-21;3-2(4,5)1(6)7/h1-10,13,21,29H,11-12,14H2,(H2,28,30);(H,6,7).
What are the key properties of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 524.46 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-3-(trifluoromethyl)phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87512737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).