(3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

C25H31F3N4O5 — CID 155160681

About (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (PubChem CID 155160681) has the molecular formula C25H31F3N4O5 and a molecular weight of 524.54 g/mol. Its IUPAC name is (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
• PubChem CID: 155160681
• Molecular Formula: C25H31F3N4O5
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.22
• IUPAC Name: (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@H](OC(F)(F)F)C2)cc1-c1cc(OC[C@H](C)O)nc(N2CCOCC2)c1
• InChI: InChI=1S/C25H31F3N4O5/c1-16-3-4-19(29-24(34)32-6-5-20(14-32)37-25(26,27)28)13-21(16)18-11-22(31-7-9-35-10-8-31)30-23(12-18)36-15-17(2)33/h3-4,11-13,17,20,33H,5-10,14-15H2,1-2H3,(H,29,34)/t17-,20-/m0/s1
• InChIKey: QRVLLDVCLUFECT-PXNSSMCTSA-N
• XLogP: 3.80
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (CID 155160681) is (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@H](OC(F)(F)F)C2)cc1-c1cc(OC[C@H](C)O)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?

The InChIKey is QRVLLDVCLUFECT-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H31F3N4O5/c1-16-3-4-19(29-24(34)32-6-5-20(14-32)37-25(26,27)28)13-21(16)18-11-22(31-7-9-35-10-8-31)30-23(12-18)36-15-17(2)33/h3-4,11-13,17,20,33H,5-10,14-15H2,1-2H3,(H,29,34)/t17-,20-/m0/s1.

What are the key properties of (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-[(2S)-2-hydroxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).