(Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid

C26H24F6N4O4S — CID 162553888

About (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid

(Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid (PubChem CID 162553888) has the molecular formula C26H24F6N4O4S and a molecular weight of 602.56 g/mol. Its IUPAC name is (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid
• PubChem CID: 162553888
• Molecular Formula: C26H24F6N4O4S
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.14
• IUPAC Name: (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid
• SMILES: COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)C2)ccc1/C(N)=N/C(=O)O
• InChI: InChI=1S/C26H24F6N4O4S/c1-39-20-10-17(6-7-18(20)22(33)35-24(37)38)40-13-21-19(12-36-9-8-16(11-36)26(30,31)32)34-23(41-21)14-2-4-15(5-3-14)25(27,28)29/h2-7,10,16H,8-9,11-13H2,1H3,(H2,33,35)(H,37,38)
• InChIKey: PDCZHXXBXLLZDX-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 110.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid?

The IUPAC name of (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid (CID 162553888) is (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid.

What is the SMILES notation for (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid?

The canonical SMILES for (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid is COc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCC(C(F)(F)F)C2)ccc1/C(N)=N/C(=O)O.

What is the InChIKey of (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid?

The InChIKey is PDCZHXXBXLLZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N4O4S/c1-39-20-10-17(6-7-18(20)22(33)35-24(37)38)40-13-21-19(12-36-9-8-16(11-36)26(30,31)32)34-23(41-21)14-2-4-15(5-3-14)25(27,28)29/h2-7,10,16H,8-9,11-13H2,1H3,(H2,33,35)(H,37,38).

What are the key properties of (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid?

(Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid has a molecular weight of 602.56 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid is sourced from PubChem (CID 162553888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).