2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

C28H31ClF6N4O4S — CID 137354915

About 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (PubChem CID 137354915) has the molecular formula C28H31ClF6N4O4S and a molecular weight of 669.09 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 137354915
• Molecular Formula: C28H31ClF6N4O4S
• Molecular Weight: 669.09 g/mol
• Exact Mass: 668.17
• IUPAC Name: 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(SC3CCN(C(=O)C(O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl
• InChI: InChI=1S/C28H31ClF6N4O4S/c1-37(2)24(40)21-6-7-22(36-23(21)29)38-12-8-19(9-13-38)44-20-10-14-39(15-11-20)25(41)26(42,27(30,31)32)17-4-3-5-18(16-17)43-28(33,34)35/h3-7,16,19-20,42H,8-15H2,1-2H3
• InChIKey: KKOYGBGKTPCAMV-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.09
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (CID 137354915) is 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(SC3CCN(C(=O)C(O)(c4cccc(OC(F)(F)F)c4)C(F)(F)F)CC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is KKOYGBGKTPCAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF6N4O4S/c1-37(2)24(40)21-6-7-22(36-23(21)29)38-12-8-19(9-13-38)44-20-10-14-39(15-11-20)25(41)26(42,27(30,31)32)17-4-3-5-18(16-17)43-28(33,34)35/h3-7,16,19-20,42H,8-15H2,1-2H3.

What are the key properties of 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?

2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 669.09 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N,N-dimethyl-6-[4-[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 137354915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).