(3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C27H35F3N4O5 — CID 155160912

About (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155160912) has the molecular formula C27H35F3N4O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 155160912
• Molecular Formula: C27H35F3N4O5
• Molecular Weight: 552.59 g/mol
• Exact Mass: 552.26
• IUPAC Name: (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: COC[C@H](O)COc1cc(-c2cc(NC(=O)N3CC[C@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H35F3N4O5/c1-18-3-4-21(31-26(36)34-6-5-19(15-34)14-27(28,29)30)13-23(18)20-11-24(33-7-9-38-10-8-33)32-25(12-20)39-17-22(35)16-37-2/h3-4,11-13,19,22,35H,5-10,14-17H2,1-2H3,(H,31,36)/t19-,22+/m1/s1
• InChIKey: IUSOIHRWHWRNEK-KNQAVFIVSA-N
• XLogP: 4.09
• TPSA: 96.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155160912) is (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is COC[C@H](O)COc1cc(-c2cc(NC(=O)N3CC[C@H](CC(F)(F)F)C3)ccc2C)cc(N2CCOCC2)n1.

What is the InChIKey of (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is IUSOIHRWHWRNEK-KNQAVFIVSA-N. The full InChI is InChI=1S/C27H35F3N4O5/c1-18-3-4-21(31-26(36)34-6-5-19(15-34)14-27(28,29)30)13-23(18)20-11-24(33-7-9-38-10-8-33)32-25(12-20)39-17-22(35)16-37-2/h3-4,11-13,19,22,35H,5-10,14-17H2,1-2H3,(H,31,36)/t19-,22+/m1/s1.

What are the key properties of (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 552.59 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-[(2S)-2-hydroxy-3-methoxypropoxy]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155160912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).