(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide

C25H27ClF3N5O3 — CID 135169057

About (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide

(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 135169057) has the molecular formula C25H27ClF3N5O3 and a molecular weight of 537.97 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide
• PubChem CID: 135169057
• Molecular Formula: C25H27ClF3N5O3
• Molecular Weight: 537.97 g/mol
• Exact Mass: 537.18
• IUPAC Name: (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide
• SMILES: Nc1cc(CC2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)Nc2ccc(Cl)cc2)ccn1
• InChI: InChI=1S/C25H27ClF3N5O3/c26-16-6-8-17(9-7-16)32-22(35)20-18(12-14-10-11-31-19(30)13-14)23(36)34(20)24(37)33-21(25(27,28)29)15-4-2-1-3-5-15/h6-11,13,15,18,20-21H,1-5,12H2,(H2,30,31)(H,32,35)(H,33,37)/t18?,20-,21-/m0/s1
• InChIKey: FJNPFTITOKMNJF-LLQWEQGGSA-N
• XLogP: 4.55
• TPSA: 117.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.97
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide?

The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide (CID 135169057) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide is Nc1cc(CC2C(=O)N(C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)[C@@H]2C(=O)Nc2ccc(Cl)cc2)ccn1.

What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide?

The InChIKey is FJNPFTITOKMNJF-LLQWEQGGSA-N. The full InChI is InChI=1S/C25H27ClF3N5O3/c26-16-6-8-17(9-7-16)32-22(35)20-18(12-14-10-11-31-19(30)13-14)23(36)34(20)24(37)33-21(25(27,28)29)15-4-2-1-3-5-15/h6-11,13,15,18,20-21H,1-5,12H2,(H2,30,31)(H,32,35)(H,33,37)/t18?,20-,21-/m0/s1.

What are the key properties of (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide?

(2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 537.97 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-2-N-(4-chlorophenyl)-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135169057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).