1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C34H38ClF3N4O5S — CID 156781878

About 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156781878) has the molecular formula C34H38ClF3N4O5S and a molecular weight of 707.22 g/mol. Its IUPAC name is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• PubChem CID: 156781878
• Molecular Formula: C34H38ClF3N4O5S
• Molecular Weight: 707.22 g/mol
• Exact Mass: 706.22
• IUPAC Name: 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)n3)CC2)CC1
• InChI: InChI=1S/C34H38ClF3N4O5S/c1-31(2)13-17-41(18-14-31)26-10-9-25(35)22-27(26)47-33(11-12-33)30(43)40-48(45,46)29-8-4-7-28(39-29)42-19-15-32(44,16-20-42)23-5-3-6-24(21-23)34(36,37)38/h3-10,21-22,44H,11-20H2,1-2H3,(H,40,43)
• InChIKey: USNVVDAUMYXZCR-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.22
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156781878) is 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is CC1(C)CCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)n3)CC2)CC1.

What is the InChIKey of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

The InChIKey is USNVVDAUMYXZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClF3N4O5S/c1-31(2)13-17-41(18-14-31)26-10-9-25(35)22-27(26)47-33(11-12-33)30(43)40-48(45,46)29-8-4-7-28(39-29)42-19-15-32(44,16-20-42)23-5-3-6-24(21-23)34(36,37)38/h3-10,21-22,44H,11-20H2,1-2H3,(H,40,43).

What are the key properties of 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?

1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 707.22 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-(4,4-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156781878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).