N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

C29H25FN2O2 — CID 90780576

IUPACN-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNc3cccc(F)c3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25FN2O2/c30-24-7-4-8-25(17-24)31-18-19-9-10-23-16-27(33)28(26(23)15-19)32-29(34)22-13-11-21(12-14-22)20-5-2-1-3-6-20/h1-15,17,27-28,31,33H,16,18H2,(H,32,34)/t27-,28-/m1/s1
InChIKeyAVHZWWJTFJMMBV-VSGBNLITSA-N
MW452.53 g/mol
LogP5.49
Rot. Bonds6

About N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide

N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (PubChem CID 90780576) has the molecular formula C29H25FN2O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
PubChem CID90780576
Molecular FormulaC29H25FN2O2
Molecular Weight452.53 g/mol
Exact Mass452.19
IUPAC NameN-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide
SMILESO=C(N[C@@H]1c2cc(CNc3cccc(F)c3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H25FN2O2/c30-24-7-4-8-25(17-24)31-18-19-9-10-23-16-27(33)28(26(23)15-19)32-29(34)22-13-11-21(12-14-22)20-5-2-1-3-6-20/h1-15,17,27-28,31,33H,16,18H2,(H,32,34)/t27-,28-/m1/s1
InChIKeyAVHZWWJTFJMMBV-VSGBNLITSA-N
XLogP5.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The IUPAC name of N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide (CID 90780576) is N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is O=C(N[C@@H]1c2cc(CNc3cccc(F)c3)ccc2C[C@H]1O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
The InChIKey is AVHZWWJTFJMMBV-VSGBNLITSA-N. The full InChI is InChI=1S/C29H25FN2O2/c30-24-7-4-8-25(17-24)31-18-19-9-10-23-16-27(33)28(26(23)15-19)32-29(34)22-13-11-21(12-14-22)20-5-2-1-3-6-20/h1-15,17,27-28,31,33H,16,18H2,(H,32,34)/t27-,28-/m1/s1.
What are the key properties of N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide?
N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide has a molecular weight of 452.53 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-6-[(3-fluoroanilino)methyl]-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-phenylbenzamide is sourced from PubChem (CID 90780576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).