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

C27H33F3N4O5S — CID 156782093

IUPAC1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCN(c2ccc(C(F)(F)F)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@H](O)C4)n3)CC2)CC1
InChIInChI=1S/C27H33F3N4O5S/c1-25(2)11-14-33(15-12-25)20-7-6-18(27(28,29)30)16-21(20)39-26(9-10-26)24(36)32-40(37,38)23-5-3-4-22(31-23)34-13-8-19(35)17-34/h3-7,16,19,35H,8-15,17H2,1-2H3,(H,32,36)/t19-/m0/s1
InChIKeyGZSFQQQWCYPTLZ-IBGZPJMESA-N
MW582.65 g/mol
LogP3.71
Rot. Bonds7

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

1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782093) has the molecular formula C27H33F3N4O5S and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782093
Molecular FormulaC27H33F3N4O5S
Molecular Weight582.65 g/mol
Exact Mass582.21
IUPAC Name1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESCC1(C)CCN(c2ccc(C(F)(F)F)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@H](O)C4)n3)CC2)CC1
InChIInChI=1S/C27H33F3N4O5S/c1-25(2)11-14-33(15-12-25)20-7-6-18(27(28,29)30)16-21(20)39-26(9-10-26)24(36)32-40(37,38)23-5-3-4-22(31-23)34-13-8-19(35)17-34/h3-7,16,19,35H,8-15,17H2,1-2H3,(H,32,36)/t19-/m0/s1
InChIKeyGZSFQQQWCYPTLZ-IBGZPJMESA-N
XLogP3.71
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782093) is 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is CC1(C)CCN(c2ccc(C(F)(F)F)cc2OC2(C(=O)NS(=O)(=O)c3cccc(N4CC[C@H](O)C4)n3)CC2)CC1.
What is the InChIKey of 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is GZSFQQQWCYPTLZ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33F3N4O5S/c1-25(2)11-14-33(15-12-25)20-7-6-18(27(28,29)30)16-21(20)39-26(9-10-26)24(36)32-40(37,38)23-5-3-4-22(31-23)34-13-8-19(35)17-34/h3-7,16,19,35H,8-15,17H2,1-2H3,(H,32,36)/t19-/m0/s1.
What are the key properties of 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 582.65 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylpiperidin-1-yl)-5-(trifluoromethyl)phenoxy]-N-[[6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).