(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C23H23F5N4O3S — CID 118008501

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F5N4O3S/c24-16-5-7-19(8-6-16)36(34,35)32-12-17(25)9-21(32)22(33)29-11-18-10-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h1,5-8,10,13,15,17,21H,2-4,9,11-12H2,(H,29,33)/t15?,17-,21+/m1/s1
InChIKeyJHXOWAOGHMUCFO-IDLMPWNNSA-N
MW530.52 g/mol
LogP3.78
Rot. Bonds6

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008501) has the molecular formula C23H23F5N4O3S and a molecular weight of 530.52 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008501
Molecular FormulaC23H23F5N4O3S
Molecular Weight530.52 g/mol
Exact Mass530.14
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H23F5N4O3S/c24-16-5-7-19(8-6-16)36(34,35)32-12-17(25)9-21(32)22(33)29-11-18-10-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h1,5-8,10,13,15,17,21H,2-4,9,11-12H2,(H,29,33)/t15?,17-,21+/m1/s1
InChIKeyJHXOWAOGHMUCFO-IDLMPWNNSA-N
XLogP3.78
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008501) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(C2=CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JHXOWAOGHMUCFO-IDLMPWNNSA-N. The full InChI is InChI=1S/C23H23F5N4O3S/c24-16-5-7-19(8-6-16)36(34,35)32-12-17(25)9-21(32)22(33)29-11-18-10-20(31-13-30-18)14-1-3-15(4-2-14)23(26,27)28/h1,5-8,10,13,15,17,21H,2-4,9,11-12H2,(H,29,33)/t15?,17-,21+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 530.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)cyclohexen-1-yl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).