(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C19H14ClF3N4OS — CID 993286

IUPAC(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28)/t11-/m0/s1
InChIKeyGMTODCWBZIZXFT-NSHDSACASA-N
MW438.86 g/mol
LogP5.33
Rot. Bonds5

About (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 993286) has the molecular formula C19H14ClF3N4OS and a molecular weight of 438.86 g/mol. Its IUPAC name is (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID993286
Molecular FormulaC19H14ClF3N4OS
Molecular Weight438.86 g/mol
Exact Mass438.05
IUPAC Name(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28)/t11-/m0/s1
InChIKeyGMTODCWBZIZXFT-NSHDSACASA-N
XLogP5.33
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.86
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 993286) is (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is GMTODCWBZIZXFT-NSHDSACASA-N. The full InChI is InChI=1S/C19H14ClF3N4OS/c1-11(17(28)25-13-8-5-9-24-16(13)20)29-18-26-14(12-6-3-2-4-7-12)10-15(27-18)19(21,22)23/h2-11H,1H3,(H,25,28)/t11-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 438.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-3-pyridinyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 993286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).