(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

C30H30F2N4O3S — CID 59914041

IUPAC(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
SMILESC[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccc(F)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-20(21-6-10-23(31)11-7-21)16-30(37)36(19-29-33-14-15-35(29)2)25-12-8-22-9-13-28(27(22)18-25)34-40(38,39)26-5-3-4-24(32)17-26/h3-8,10-12,14-15,17-18,20,28,34H,9,13,16,19H2,1-2H3/t20-,28-/m1/s1
InChIKeyCMKSWWNEZCVCPI-PIIWDFAUSA-N
MW564.66 g/mol
LogP5.39
Rot. Bonds9

About (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide

(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (PubChem CID 59914041) has the molecular formula C30H30F2N4O3S and a molecular weight of 564.66 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
PubChem CID59914041
Molecular FormulaC30H30F2N4O3S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide
SMILESC[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccc(F)cc1
InChIInChI=1S/C30H30F2N4O3S/c1-20(21-6-10-23(31)11-7-21)16-30(37)36(19-29-33-14-15-35(29)2)25-12-8-22-9-13-28(27(22)18-25)34-40(38,39)26-5-3-4-24(32)17-26/h3-8,10-12,14-15,17-18,20,28,34H,9,13,16,19H2,1-2H3/t20-,28-/m1/s1
InChIKeyCMKSWWNEZCVCPI-PIIWDFAUSA-N
XLogP5.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide (CID 59914041) is (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is C[C@H](CC(=O)N(Cc1nccn1C)c1ccc2c(c1)[C@H](NS(=O)(=O)c1cccc(F)c1)CC2)c1ccc(F)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?
The InChIKey is CMKSWWNEZCVCPI-PIIWDFAUSA-N. The full InChI is InChI=1S/C30H30F2N4O3S/c1-20(21-6-10-23(31)11-7-21)16-30(37)36(19-29-33-14-15-35(29)2)25-12-8-22-9-13-28(27(22)18-25)34-40(38,39)26-5-3-4-24(32)17-26/h3-8,10-12,14-15,17-18,20,28,34H,9,13,16,19H2,1-2H3/t20-,28-/m1/s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide?
(3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide has a molecular weight of 564.66 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[(3R)-3-[(3-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(1-methylimidazol-2-yl)methyl]butanamide is sourced from PubChem (CID 59914041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).