trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide

C25H23F5N4O4S — CID 122532919

IUPACtrans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O4S/c1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30/h3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35)/t14-,19-,22?/m1/s1
InChIKeyOEWIDFKLZPILOK-BUUQSCKISA-N
MW570.54 g/mol
LogP3.97
Rot. Bonds8

About trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide

trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide (PubChem CID 122532919) has the molecular formula C25H23F5N4O4S and a molecular weight of 570.54 g/mol. Its IUPAC name is trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
PubChem CID122532919
Molecular FormulaC25H23F5N4O4S
Molecular Weight570.54 g/mol
Exact Mass570.14
IUPAC Nametrans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide
SMILESCOC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C25H23F5N4O4S/c1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30/h3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35)/t14-,19-,22?/m1/s1
InChIKeyOEWIDFKLZPILOK-BUUQSCKISA-N
XLogP3.97
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide (CID 122532919) is trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide is COC[C@H]1CC[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
The InChIKey is OEWIDFKLZPILOK-BUUQSCKISA-N. The full InChI is InChI=1S/C25H23F5N4O4S/c1-38-13-14-2-7-19(22(14)39(36,37)18-5-3-17(26)4-6-18)23(35)32-9-15-8-21(31-12-20(15)27)16-10-33-24(34-11-16)25(28,29)30/h3-6,8,10-12,14,19,22H,2,7,9,13H2,1H3,(H,32,35)/t14-,19-,22?/m1/s1.
What are the key properties of trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide?
trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide has a molecular weight of 570.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-2-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-(methoxymethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 122532919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).