(4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one

C22H25F3N6O2 — CID 175975135

About (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one

(4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one (PubChem CID 175975135) has the molecular formula C22H25F3N6O2 and a molecular weight of 462.48 g/mol. Its IUPAC name is (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one.

Molecular Properties

• Compound Name: (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one
• PubChem CID: 175975135
• Molecular Formula: C22H25F3N6O2
• Molecular Weight: 462.48 g/mol
• Exact Mass: 462.20
• IUPAC Name: (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one
• SMILES: O=C(N1CC(c2ccc(N3CC[C@@H](C(F)(F)F)CC3=O)cc2)C1)N1CC[C@H](c2ncn[nH]2)C1
• InChI: InChI=1S/C22H25F3N6O2/c23-22(24,25)17-6-8-31(19(32)9-17)18-3-1-14(2-4-18)16-11-30(12-16)21(33)29-7-5-15(10-29)20-26-13-27-28-20/h1-4,13,15-17H,5-12H2,(H,26,27,28)/t15-,17+/m0/s1
• InChIKey: IDHBCZUKWCUUBC-DOTOQJQBSA-N
• XLogP: 3.12
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one?

The IUPAC name of (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one (CID 175975135) is (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one.

What is the SMILES notation for (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one?

The canonical SMILES for (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one is O=C(N1CC(c2ccc(N3CC[C@@H](C(F)(F)F)CC3=O)cc2)C1)N1CC[C@H](c2ncn[nH]2)C1.

What is the InChIKey of (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one?

The InChIKey is IDHBCZUKWCUUBC-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H25F3N6O2/c23-22(24,25)17-6-8-31(19(32)9-17)18-3-1-14(2-4-18)16-11-30(12-16)21(33)29-7-5-15(10-29)20-26-13-27-28-20/h1-4,13,15-17H,5-12H2,(H,26,27,28)/t15-,17+/m0/s1.

What are the key properties of (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one?

(4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one has a molecular weight of 462.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-[1-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidine-1-carbonyl]azetidin-3-yl]phenyl]-4-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 175975135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).