(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C29H27F3N4O3S — CID 59792265

IUPAC(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)N[C@@H]1CCc2cc(Cn3ccnc3)ccc21
InChIInChI=1S/C29H27F3N4O3S/c30-29(31,32)23-7-4-8-24(16-23)40(38,39)35-27(21-5-2-1-3-6-21)17-28(37)34-26-12-10-22-15-20(9-11-25(22)26)18-36-14-13-33-19-36/h1-9,11,13-16,19,26-27,35H,10,12,17-18H2,(H,34,37)/t26-,27-/m1/s1
InChIKeyMMBWKMQFTUGFGR-KAYWLYCHSA-N
MW568.62 g/mol
LogP5.16
Rot. Bonds9

About (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792265) has the molecular formula C29H27F3N4O3S and a molecular weight of 568.62 g/mol. Its IUPAC name is (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792265
Molecular FormulaC29H27F3N4O3S
Molecular Weight568.62 g/mol
Exact Mass568.18
IUPAC Name(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)N[C@@H]1CCc2cc(Cn3ccnc3)ccc21
InChIInChI=1S/C29H27F3N4O3S/c30-29(31,32)23-7-4-8-24(16-23)40(38,39)35-27(21-5-2-1-3-6-21)17-28(37)34-26-12-10-22-15-20(9-11-25(22)26)18-36-14-13-33-19-36/h1-9,11,13-16,19,26-27,35H,10,12,17-18H2,(H,34,37)/t26-,27-/m1/s1
InChIKeyMMBWKMQFTUGFGR-KAYWLYCHSA-N
XLogP5.16
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792265) is (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)N[C@@H]1CCc2cc(Cn3ccnc3)ccc21.
What is the InChIKey of (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is MMBWKMQFTUGFGR-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H27F3N4O3S/c30-29(31,32)23-7-4-8-24(16-23)40(38,39)35-27(21-5-2-1-3-6-21)17-28(37)34-26-12-10-22-15-20(9-11-25(22)26)18-36-14-13-33-19-36/h1-9,11,13-16,19,26-27,35H,10,12,17-18H2,(H,34,37)/t26-,27-/m1/s1.
What are the key properties of (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 568.62 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-5-(imidazol-1-ylmethyl)-2,3-dihydro-1H-inden-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).