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

C28H34ClF3N4O5S — CID 154940912

IUPAC1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(O)(C(F)(F)F)CC4)n3)CC2)C1
InChIInChI=1S/C28H34ClF3N4O5S/c1-25(2)9-4-14-36(18-25)20-8-7-19(29)17-21(20)41-26(10-11-26)24(37)34-42(39,40)23-6-3-5-22(33-23)35-15-12-27(38,13-16-35)28(30,31)32/h3,5-8,17,38H,4,9-16,18H2,1-2H3,(H,34,37)
InChIKeyBCCCKMRZHKORRZ-UHFFFAOYSA-N
MW631.12 g/mol
LogP4.67
Rot. Bonds7

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

1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 154940912) has the molecular formula C28H34ClF3N4O5S and a molecular weight of 631.12 g/mol. Its IUPAC name is 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID154940912
Molecular FormulaC28H34ClF3N4O5S
Molecular Weight631.12 g/mol
Exact Mass630.19
IUPAC Name1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(O)(C(F)(F)F)CC4)n3)CC2)C1
InChIInChI=1S/C28H34ClF3N4O5S/c1-25(2)9-4-14-36(18-25)20-8-7-19(29)17-21(20)41-26(10-11-26)24(37)34-42(39,40)23-6-3-5-22(33-23)35-15-12-27(38,13-16-35)28(30,31)32/h3,5-8,17,38H,4,9-16,18H2,1-2H3,(H,34,37)
InChIKeyBCCCKMRZHKORRZ-UHFFFAOYSA-N
XLogP4.67
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.12
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 154940912) is 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is CC1(C)CCCN(c2ccc(Cl)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(O)(C(F)(F)F)CC4)n3)CC2)C1.
What is the InChIKey of 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is BCCCKMRZHKORRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N4O5S/c1-25(2)9-4-14-36(18-25)20-8-7-19(29)17-21(20)41-26(10-11-26)24(37)34-42(39,40)23-6-3-5-22(33-23)35-15-12-27(38,13-16-35)28(30,31)32/h3,5-8,17,38H,4,9-16,18H2,1-2H3,(H,34,37).
What are the key properties of 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 631.12 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(3,3-dimethylpiperidin-1-yl)phenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 154940912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).