acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate

C27H31ClF4N3O6S- — CID 159248175

About acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate

acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate (PubChem CID 159248175) has the molecular formula C27H31ClF4N3O6S- and a molecular weight of 637.07 g/mol. Its IUPAC name is acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate.

Molecular Properties

• Compound Name: acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate
• PubChem CID: 159248175
• Molecular Formula: C27H31ClF4N3O6S-
• Molecular Weight: 637.07 g/mol
• Exact Mass: 636.16
• IUPAC Name: acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate
• SMILES: CC(=O)O.NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)c(Cl)cn3)CC2)cc1F.O=S([O-])C1CC1
• InChI: InChI=1S/C22H22ClF4N3O2.C3H6O2S.C2H4O2/c23-18-10-29-20(9-17(18)22(25,26)27)32-14-3-5-30(6-4-14)11-13-7-19(24)16(21(28)31)8-15(13)12-1-2-12;4-6(5)3-1-2-3;1-2(3)4/h7-10,12,14H,1-6,11H2,(H2,28,31);3H,1-2H2,(H,4,5);1H3,(H,3,4)/p-1
• InChIKey: QHXNKVOTSPXNRR-UHFFFAOYSA-M
• XLogP: 5.03
• TPSA: 145.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.07
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate?

The IUPAC name of acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate (CID 159248175) is acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate.

What is the SMILES notation for acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate?

The canonical SMILES for acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate is CC(=O)O.NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3cc(C(F)(F)F)c(Cl)cn3)CC2)cc1F.O=S([O-])C1CC1.

What is the InChIKey of acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate?

The InChIKey is QHXNKVOTSPXNRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22ClF4N3O2.C3H6O2S.C2H4O2/c23-18-10-29-20(9-17(18)22(25,26)27)32-14-3-5-30(6-4-14)11-13-7-19(24)16(21(28)31)8-15(13)12-1-2-12;4-6(5)3-1-2-3;1-2(3)4/h7-10,12,14H,1-6,11H2,(H2,28,31);3H,1-2H2,(H,4,5);1H3,(H,3,4)/p-1.

What are the key properties of acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate?

acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate has a molecular weight of 637.07 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[4-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzamide;cyclopropanesulfinate is sourced from PubChem (CID 159248175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).