1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

C27H32Cl2F3N5O4 — CID 21033973

About 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide

1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (PubChem CID 21033973) has the molecular formula C27H32Cl2F3N5O4 and a molecular weight of 618.48 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
• PubChem CID: 21033973
• Molecular Formula: C27H32Cl2F3N5O4
• Molecular Weight: 618.48 g/mol
• Exact Mass: 617.18
• IUPAC Name: 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cnn1-c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C27H32Cl2F3N5O4/c1-13(2)21(23(38)27(30,31)32)34-25(40)20-7-6-8-36(20)26(41)22(14(3)4)35-24(39)19-12-33-37(15(19)5)18-10-16(28)9-17(29)11-18/h9-14,20-22H,6-8H2,1-5H3,(H,34,40)(H,35,39)/t20-,21-,22-/m0/s1
• InChIKey: MURAQZDHXNNCJR-FKBYEOEOSA-N
• XLogP: 4.51
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide (CID 21033973) is 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is Cc1c(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cnn1-c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?

The InChIKey is MURAQZDHXNNCJR-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H32Cl2F3N5O4/c1-13(2)21(23(38)27(30,31)32)34-25(40)20-7-6-8-36(20)26(41)22(14(3)4)35-24(39)19-12-33-37(15(19)5)18-10-16(28)9-17(29)11-18/h9-14,20-22H,6-8H2,1-5H3,(H,34,40)(H,35,39)/t20-,21-,22-/m0/s1.

What are the key properties of 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide?

1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide has a molecular weight of 618.48 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 21033973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).