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

C23H25ClF4N4O3S — CID 54670896

IUPAC(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C23H25ClF4N4O3S/c1-36(34,35)16-4-5-19(18(25)12-16)30-20-3-2-8-32(22(20)33)15-6-9-31(10-7-15)21-17(24)11-14(13-29-21)23(26,27)28/h4-5,11-13,15,20,30H,2-3,6-10H2,1H3/t20-/m0/s1
InChIKeyPEGSSGRQXJYMRX-FQEVSTJZSA-N
MW548.99 g/mol
LogP4.37
Rot. Bonds5

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

(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one (PubChem CID 54670896) has the molecular formula C23H25ClF4N4O3S and a molecular weight of 548.99 g/mol. Its IUPAC name is (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
PubChem CID54670896
Molecular FormulaC23H25ClF4N4O3S
Molecular Weight548.99 g/mol
Exact Mass548.13
IUPAC Name(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one
SMILESCS(=O)(=O)c1ccc(N[C@H]2CCCN(C3CCN(c4ncc(C(F)(F)F)cc4Cl)CC3)C2=O)c(F)c1
InChIInChI=1S/C23H25ClF4N4O3S/c1-36(34,35)16-4-5-19(18(25)12-16)30-20-3-2-8-32(22(20)33)15-6-9-31(10-7-15)21-17(24)11-14(13-29-21)23(26,27)28/h4-5,11-13,15,20,30H,2-3,6-10H2,1H3/t20-/m0/s1
InChIKeyPEGSSGRQXJYMRX-FQEVSTJZSA-N
XLogP4.37
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.99
LogP ≤ 54.37
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)piperidin-2-one?
The IUPAC name of (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one (CID 54670896) is (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-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)piperidin-2-one?
The canonical SMILES for (3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one is CS(=O)(=O)c1ccc(N[C@H]2CCCN(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)piperidin-2-one?
The InChIKey is PEGSSGRQXJYMRX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClF4N4O3S/c1-36(34,35)16-4-5-19(18(25)12-16)30-20-3-2-8-32(22(20)33)15-6-9-31(10-7-15)21-17(24)11-14(13-29-21)23(26,27)28/h4-5,11-13,15,20,30H,2-3,6-10H2,1H3/t20-/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)piperidin-2-one?
(3S)-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-3-(2-fluoro-4-methylsulfonylanilino)piperidin-2-one has a molecular weight of 548.99 g/mol, XLogP of 4.37, 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)piperidin-2-one is sourced from PubChem (CID 54670896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).