(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

C19H25F4N3O3 — CID 126721443

About (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 126721443) has the molecular formula C19H25F4N3O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 126721443
• Molecular Formula: C19H25F4N3O3
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.18
• IUPAC Name: (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C19H25F4N3O3/c1-28-17-11(10-25-16(27)15-3-2-8-24-15)9-14(20)18(26-17)29-13-6-4-12(5-7-13)19(21,22)23/h9,12-13,15,24H,2-8,10H2,1H3,(H,25,27)/t12?,13?,15-/m0/s1
• InChIKey: TWNWXEFECKEKNJ-PIMMBPRGSA-N
• XLogP: 3.10
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 126721443) is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CNC(=O)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is TWNWXEFECKEKNJ-PIMMBPRGSA-N. The full InChI is InChI=1S/C19H25F4N3O3/c1-28-17-11(10-25-16(27)15-3-2-8-24-15)9-14(20)18(26-17)29-13-6-4-12(5-7-13)19(21,22)23/h9,12-13,15,24H,2-8,10H2,1H3,(H,25,27)/t12?,13?,15-/m0/s1.

What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126721443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).