[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C30H29F4N5OS — CID 45179556

IUPAC[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H29F4N5OS/c31-23-8-1-4-11-26(23)37-12-14-38(15-13-37)28(40)27-17-22(41-29-35-24-9-2-3-10-25(24)36-29)19-39(27)18-20-6-5-7-21(16-20)30(32,33)34/h1-11,16,22,27H,12-15,17-19H2,(H,35,36)/t22-,27+/m1/s1
InChIKeyJUNIYDBHBRARDN-AMGIVPHBSA-N
MW583.66 g/mol
LogP5.80
Rot. Bonds6

About [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 45179556) has the molecular formula C30H29F4N5OS and a molecular weight of 583.66 g/mol. Its IUPAC name is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID45179556
Molecular FormulaC30H29F4N5OS
Molecular Weight583.66 g/mol
Exact Mass583.20
IUPAC Name[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C30H29F4N5OS/c31-23-8-1-4-11-26(23)37-12-14-38(15-13-37)28(40)27-17-22(41-29-35-24-9-2-3-10-25(24)36-29)19-39(27)18-20-6-5-7-21(16-20)30(32,33)34/h1-11,16,22,27H,12-15,17-19H2,(H,35,36)/t22-,27+/m1/s1
InChIKeyJUNIYDBHBRARDN-AMGIVPHBSA-N
XLogP5.80
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 45179556) is [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1cccc(C(F)(F)F)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is JUNIYDBHBRARDN-AMGIVPHBSA-N. The full InChI is InChI=1S/C30H29F4N5OS/c31-23-8-1-4-11-26(23)37-12-14-38(15-13-37)28(40)27-17-22(41-29-35-24-9-2-3-10-25(24)36-29)19-39(27)18-20-6-5-7-21(16-20)30(32,33)34/h1-11,16,22,27H,12-15,17-19H2,(H,35,36)/t22-,27+/m1/s1.
What are the key properties of [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 583.66 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 45179556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).