(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C22H21ClF4N4O3 — CID 166110938

About (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110938) has the molecular formula C22H21ClF4N4O3 and a molecular weight of 500.88 g/mol. Its IUPAC name is (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• PubChem CID: 166110938
• Molecular Formula: C22H21ClF4N4O3
• Molecular Weight: 500.88 g/mol
• Exact Mass: 500.12
• IUPAC Name: (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
• SMILES: C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC2CC2)c(F)c1)c1cnc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C22H21ClF4N4O3/c1-11-20(32)28-6-7-31(11)21(33)30-18(13-8-15(23)19(29-10-13)22(25,26)27)12-2-5-17(16(24)9-12)34-14-3-4-14/h2,5,8-11,14,18H,3-4,6-7H2,1H3,(H,28,32)(H,30,33)/t11-,18+/m1/s1
• InChIKey: XSOWTQLQCFXJMJ-ZMZPIMSZSA-N
• XLogP: 4.05
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.88
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The IUPAC name of (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110938) is (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The canonical SMILES for (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@@H](c1ccc(OC2CC2)c(F)c1)c1cnc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

The InChIKey is XSOWTQLQCFXJMJ-ZMZPIMSZSA-N. The full InChI is InChI=1S/C22H21ClF4N4O3/c1-11-20(32)28-6-7-31(11)21(33)30-18(13-8-15(23)19(29-10-13)22(25,26)27)12-2-5-17(16(24)9-12)34-14-3-4-14/h2,5,8-11,14,18H,3-4,6-7H2,1H3,(H,28,32)(H,30,33)/t11-,18+/m1/s1.

What are the key properties of (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide?

(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 500.88 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).