(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide

C26H25F3N4O2S — CID 1152237

About (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide (PubChem CID 1152237) has the molecular formula C26H25F3N4O2S and a molecular weight of 514.57 g/mol. Its IUPAC name is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
• PubChem CID: 1152237
• Molecular Formula: C26H25F3N4O2S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
• SMILES: C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C26H25F3N4O2S/c1-17(23(34)30-20-12-10-19(11-13-20)24(35)33-14-6-3-7-15-33)36-25-31-21(18-8-4-2-5-9-18)16-22(32-25)26(27,28)29/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,30,34)/t17-/m0/s1
• InChIKey: RXMKESJCUYSQPX-KRWDZBQOSA-N
• XLogP: 5.91
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide?

The IUPAC name of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide (CID 1152237) is (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide.

What is the SMILES notation for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide?

The canonical SMILES for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide is C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)Nc1ccc(C(=O)N2CCCCC2)cc1.

What is the InChIKey of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide?

The InChIKey is RXMKESJCUYSQPX-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H25F3N4O2S/c1-17(23(34)30-20-12-10-19(11-13-20)24(35)33-14-6-3-7-15-33)36-25-31-21(18-8-4-2-5-9-18)16-22(32-25)26(27,28)29/h2,4-5,8-13,16-17H,3,6-7,14-15H2,1H3,(H,30,34)/t17-/m0/s1.

What are the key properties of (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide?

(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide has a molecular weight of 514.57 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide is sourced from PubChem (CID 1152237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).