N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C27H23F3N2O5 — CID 24957257

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-7-5-16(6-8-20)17-12-22(25-24(13-17)35-9-10-36-25)26(34)32-19(15-33)11-18-14-31-23-4-2-1-3-21(18)23/h1-8,12-14,19,31,33H,9-11,15H2,(H,32,34)/t19-/m1/s1
InChIKeyWSHRLRYHKYGUIL-LJQANCHMSA-N
MW512.48 g/mol
LogP4.84
Rot. Bonds7

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 24957257) has the molecular formula C27H23F3N2O5 and a molecular weight of 512.48 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID24957257
Molecular FormulaC27H23F3N2O5
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-7-5-16(6-8-20)17-12-22(25-24(13-17)35-9-10-36-25)26(34)32-19(15-33)11-18-14-31-23-4-2-1-3-21(18)23/h1-8,12-14,19,31,33H,9-11,15H2,(H,32,34)/t19-/m1/s1
InChIKeyWSHRLRYHKYGUIL-LJQANCHMSA-N
XLogP4.84
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 24957257) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(OC(F)(F)F)cc2)cc2c1OCCO2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is WSHRLRYHKYGUIL-LJQANCHMSA-N. The full InChI is InChI=1S/C27H23F3N2O5/c28-27(29,30)37-20-7-5-16(6-8-20)17-12-22(25-24(13-17)35-9-10-36-25)26(34)32-19(15-33)11-18-14-31-23-4-2-1-3-21(18)23/h1-8,12-14,19,31,33H,9-11,15H2,(H,32,34)/t19-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 512.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 24957257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).