1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide

C22H16ClF4N5O3S — CID 156828724

About 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide (PubChem CID 156828724) has the molecular formula C22H16ClF4N5O3S and a molecular weight of 541.91 g/mol. Its IUPAC name is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 156828724
• Molecular Formula: C22H16ClF4N5O3S
• Molecular Weight: 541.91 g/mol
• Exact Mass: 541.06
• IUPAC Name: 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1nc(N(C(=O)C2(C(N)=O)CC2)c2cc(F)ccn2)sc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C22H16ClF4N5O3S/c1-10-16(17(33)31-14-8-11(22(25,26)27)2-3-13(14)23)36-20(30-10)32(15-9-12(24)4-7-29-15)19(35)21(5-6-21)18(28)34/h2-4,7-9H,5-6H2,1H3,(H2,28,34)(H,31,33)
• InChIKey: IAZXEJNLACGDBX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide (CID 156828724) is 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide is Cc1nc(N(C(=O)C2(C(N)=O)CC2)c2cc(F)ccn2)sc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is IAZXEJNLACGDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3S/c1-10-16(17(33)31-14-8-11(22(25,26)27)2-3-13(14)23)36-20(30-10)32(15-9-12(24)4-7-29-15)19(35)21(5-6-21)18(28)34/h2-4,7-9H,5-6H2,1H3,(H2,28,34)(H,31,33).

What are the key properties of 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide?

1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 541.91 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[5-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]-1-N'-(4-fluoro-2-pyridinyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 156828724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).