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

C22H23ClF4N4O3S — CID 54671181

IUPAC(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H23ClF4N4O3S/c1-35(33,34)15-2-3-18(17(24)11-15)29-19-6-9-31(21(19)32)14-4-7-30(8-5-14)20-16(23)10-13(12-28-20)22(25,26)27/h2-3,10-12,14,19,29H,4-9H2,1H3/t19-/m0/s1
InChIKeyMKFLSZJQPITCEG-IBGZPJMESA-N
MW534.96 g/mol
LogP3.98
Rot. Bonds5

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

(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one (PubChem CID 54671181) has the molecular formula C22H23ClF4N4O3S and a molecular weight of 534.96 g/mol. Its IUPAC name is (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
PubChem CID54671181
Molecular FormulaC22H23ClF4N4O3S
Molecular Weight534.96 g/mol
Exact Mass534.11
IUPAC Name(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C22H23ClF4N4O3S/c1-35(33,34)15-2-3-18(17(24)11-15)29-19-6-9-31(21(19)32)14-4-7-30(8-5-14)20-16(23)10-13(12-28-20)22(25,26)27/h2-3,10-12,14,19,29H,4-9H2,1H3/t19-/m0/s1
InChIKeyMKFLSZJQPITCEG-IBGZPJMESA-N
XLogP3.98
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.96
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one (CID 54671181) is (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one is CS(=O)(=O)c1ccc(N[C@H]2CCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
The InChIKey is MKFLSZJQPITCEG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClF4N4O3S/c1-35(33,34)15-2-3-18(17(24)11-15)29-19-6-9-31(21(19)32)14-4-7-30(8-5-14)20-16(23)10-13(12-28-20)22(25,26)27/h2-3,10-12,14,19,29H,4-9H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one?
(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one has a molecular weight of 534.96 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)pyrrolidin-2-one is sourced from PubChem (CID 54671181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).