3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

C26H25ClF4N4O4S — CID 178075375

About 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide

3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (PubChem CID 178075375) has the molecular formula C26H25ClF4N4O4S and a molecular weight of 601.02 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• PubChem CID: 178075375
• Molecular Formula: C26H25ClF4N4O4S
• Molecular Weight: 601.02 g/mol
• Exact Mass: 600.12
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide
• SMILES: O=C(C#Cc1ccc(F)c(Cl)c1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCC1CNCCS1(O)O
• InChI: InChI=1S/C26H25ClF4N4O4S/c27-19-12-16(3-6-20(19)28)4-8-24(36)34-21-13-17(25-33-15-23(35-25)26(29,30)31)5-7-22(21)39-10-1-2-18-14-32-9-11-40(18,37)38/h3,5-7,12-13,15,18,32,37-38H,1-2,9-11,14H2,(H,33,35)(H,34,36)
• InChIKey: WANKVKSSORXNTJ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 119.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.02
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide (CID 178075375) is 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is O=C(C#Cc1ccc(F)c(Cl)c1)Nc1cc(-c2ncc(C(F)(F)F)[nH]2)ccc1OCCCC1CNCCS1(O)O.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

The InChIKey is WANKVKSSORXNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N4O4S/c27-19-12-16(3-6-20(19)28)4-8-24(36)34-21-13-17(25-33-15-23(35-25)26(29,30)31)5-7-22(21)39-10-1-2-18-14-32-9-11-40(18,37)38/h3,5-7,12-13,15,18,32,37-38H,1-2,9-11,14H2,(H,33,35)(H,34,36).

What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide?

3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide has a molecular weight of 601.02 g/mol, XLogP of 5.76, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-N-[2-[3-(1,1-dihydroxy-1,4-thiazinan-2-yl)propoxy]-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]prop-2-ynamide is sourced from PubChem (CID 178075375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).