(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one

C22H25F4N5O3S — CID 54670343

IUPAC(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCCN(C3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H25F4N5O3S/c1-35(33,34)16-4-5-18(17(23)11-16)29-19-3-2-8-31(20(19)32)15-6-9-30(10-7-15)21-27-12-14(13-28-21)22(24,25)26/h4-5,11-13,15,19,29H,2-3,6-10H2,1H3/t19-/m0/s1
InChIKeyIQYXHIHMWRNEBZ-IBGZPJMESA-N
MW515.53 g/mol
LogP3.11
Rot. Bonds5

About (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one

(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one (PubChem CID 54670343) has the molecular formula C22H25F4N5O3S and a molecular weight of 515.53 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
PubChem CID54670343
Molecular FormulaC22H25F4N5O3S
Molecular Weight515.53 g/mol
Exact Mass515.16
IUPAC Name(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCCN(C3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H25F4N5O3S/c1-35(33,34)16-4-5-18(17(23)11-16)29-19-3-2-8-31(20(19)32)15-6-9-30(10-7-15)21-27-12-14(13-28-21)22(24,25)26/h4-5,11-13,15,19,29H,2-3,6-10H2,1H3/t19-/m0/s1
InChIKeyIQYXHIHMWRNEBZ-IBGZPJMESA-N
XLogP3.11
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?
The IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one (CID 54670343) is (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?
The canonical SMILES for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one is CS(=O)(=O)c1ccc(N[C@H]2CCCN(C3CCN(c4ncc(C(F)(F)F)cn4)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?
The InChIKey is IQYXHIHMWRNEBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F4N5O3S/c1-35(33,34)16-4-5-18(17(23)11-16)29-19-3-2-8-31(20(19)32)15-6-9-30(10-7-15)21-27-12-14(13-28-21)22(24,25)26/h4-5,11-13,15,19,29H,2-3,6-10H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one?
(3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one has a molecular weight of 515.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylsulfonylanilino)-1-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]piperidin-2-one is sourced from PubChem (CID 54670343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).