2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide

C22H18ClF3N4O4S — CID 46898753

About 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide

2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide (PubChem CID 46898753) has the molecular formula C22H18ClF3N4O4S and a molecular weight of 526.92 g/mol. Its IUPAC name is 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 46898753
• Molecular Formula: C22H18ClF3N4O4S
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.07
• IUPAC Name: 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide
• SMILES: COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cnc(Cl)s4)CC3)nc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H18ClF3N4O4S/c1-33-13-4-5-16(15(8-13)22(24,25)26)34-14-3-2-12(27-10-14)9-28-19(32)21(6-7-21)30-18(31)17-11-29-20(23)35-17/h2-5,8,10-11H,6-7,9H2,1H3,(H,28,32)(H,30,31)
• InChIKey: QIDOPMCULBNOFP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide (CID 46898753) is 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(NC(=O)c4cnc(Cl)s4)CC3)nc2)c(C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide?

The InChIKey is QIDOPMCULBNOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4S/c1-33-13-4-5-16(15(8-13)22(24,25)26)34-14-3-2-12(27-10-14)9-28-19(32)21(6-7-21)30-18(31)17-11-29-20(23)35-17/h2-5,8,10-11H,6-7,9H2,1H3,(H,28,32)(H,30,31).

What are the key properties of 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide?

2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide has a molecular weight of 526.92 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 46898753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).