1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one

C24H26F5N3O3S — CID 147297846

IUPAC1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H26F5N3O3S/c25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29/h5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2/t15?,16?,18-,22+/m1/s1
InChIKeyCVMASGRKGCAQOK-AYIDNSKRSA-N
MW531.55 g/mol
LogP4.75
Rot. Bonds7

About 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one

1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one (PubChem CID 147297846) has the molecular formula C24H26F5N3O3S and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one
PubChem CID147297846
Molecular FormulaC24H26F5N3O3S
Molecular Weight531.55 g/mol
Exact Mass531.16
IUPAC Name1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one
SMILESO=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H26F5N3O3S/c25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29/h5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2/t15?,16?,18-,22+/m1/s1
InChIKeyCVMASGRKGCAQOK-AYIDNSKRSA-N
XLogP4.75
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one (CID 147297846) is 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(C2CCC(C(F)(F)F)CC2)ncn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one?
The InChIKey is CVMASGRKGCAQOK-AYIDNSKRSA-N. The full InChI is InChI=1S/C24H26F5N3O3S/c25-17-5-8-20(9-6-17)36(34,35)32-13-18(26)11-22(32)23(33)10-7-19-12-21(31-14-30-19)15-1-3-16(4-2-15)24(27,28)29/h5-6,8-9,12,14-16,18,22H,1-4,7,10-11,13H2/t15?,16?,18-,22+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one?
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 531.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)cyclohexyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 147297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).