trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide

C30H25F5N4O3S2 — CID 122439639

IUPACtrans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F5N4O3S2/c31-20-7-9-23(10-8-20)44(41,42)26-13-21(32)12-24(26)28(40)37-16-22-14-25(19-6-11-27(36-15-19)30(33,34)35)39-29(38-22)43-17-18-4-2-1-3-5-18/h1-11,14-15,21,24,26H,12-13,16-17H2,(H,37,40)/t21-,24-,26?/m1/s1
InChIKeyYNGUEFLNVMIOIO-KRNSLYCCSA-N
MW648.68 g/mol
LogP6.20
Rot. Bonds9

About trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide

trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide (PubChem CID 122439639) has the molecular formula C30H25F5N4O3S2 and a molecular weight of 648.68 g/mol. Its IUPAC name is trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
PubChem CID122439639
Molecular FormulaC30H25F5N4O3S2
Molecular Weight648.68 g/mol
Exact Mass648.13
IUPAC Nametrans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H25F5N4O3S2/c31-20-7-9-23(10-8-20)44(41,42)26-13-21(32)12-24(26)28(40)37-16-22-14-25(19-6-11-27(36-15-19)30(33,34)35)39-29(38-22)43-17-18-4-2-1-3-5-18/h1-11,14-15,21,24,26H,12-13,16-17H2,(H,37,40)/t21-,24-,26?/m1/s1
InChIKeyYNGUEFLNVMIOIO-KRNSLYCCSA-N
XLogP6.20
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide (CID 122439639) is trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)nc(SCc2ccccc2)n1)[C@@H]1C[C@@H](F)CC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
The InChIKey is YNGUEFLNVMIOIO-KRNSLYCCSA-N. The full InChI is InChI=1S/C30H25F5N4O3S2/c31-20-7-9-23(10-8-20)44(41,42)26-13-21(32)12-24(26)28(40)37-16-22-14-25(19-6-11-27(36-15-19)30(33,34)35)39-29(38-22)43-17-18-4-2-1-3-5-18/h1-11,14-15,21,24,26H,12-13,16-17H2,(H,37,40)/t21-,24-,26?/m1/s1.
What are the key properties of trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide?
trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide has a molecular weight of 648.68 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-2-(4-fluorophenyl)sulfonylcyclopentane-1-carboxamide is sourced from PubChem (CID 122439639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).