2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O4 — CID 67242052

IUPAC2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(c1ccc([C@@H]2CCCNC2)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-21(25)23(20-12-16-4-1-2-5-17(16)13-20)19-9-7-15(8-10-19)18-6-3-11-22-14-18;3-2(4,5)1(6)7/h1-2,4-5,7-10,18,20,22H,3,6,11-14H2,(H,24,25);(H,6,7)/t18-;/m1./s1
InChIKeyCDXBGCXISOFZKA-GMUIIQOCSA-N
MW450.46 g/mol
LogP4.44
Rot. Bonds3

About 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid

2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid (PubChem CID 67242052) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid
PubChem CID67242052
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)N(c1ccc([C@@H]2CCCNC2)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-21(25)23(20-12-16-4-1-2-5-17(16)13-20)19-9-7-15(8-10-19)18-6-3-11-22-14-18;3-2(4,5)1(6)7/h1-2,4-5,7-10,18,20,22H,3,6,11-14H2,(H,24,25);(H,6,7)/t18-;/m1./s1
InChIKeyCDXBGCXISOFZKA-GMUIIQOCSA-N
XLogP4.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid (CID 67242052) is 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)N(c1ccc([C@@H]2CCCNC2)cc1)C1Cc2ccccc2C1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CDXBGCXISOFZKA-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H24N2O2.C2HF3O2/c24-21(25)23(20-12-16-4-1-2-5-17(16)13-20)19-9-7-15(8-10-19)18-6-3-11-22-14-18;3-2(4,5)1(6)7/h1-2,4-5,7-10,18,20,22H,3,6,11-14H2,(H,24,25);(H,6,7)/t18-;/m1./s1.
What are the key properties of 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid?
2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 4.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-yl-[4-[(3S)-piperidin-3-yl]phenyl]carbamic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).