1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

C29H34ClF3N4O5S — CID 156782099

IUPAC1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CC3(CCCCC3)C2)CC1
InChIInChI=1S/C29H34ClF3N4O5S/c30-20-7-8-21(37-18-26(19-37)9-2-1-3-10-26)22(17-20)42-27(11-12-27)25(38)35-43(40,41)24-6-4-5-23(34-24)36-15-13-28(39,14-16-36)29(31,32)33/h4-8,17,39H,1-3,9-16,18-19H2,(H,35,38)
InChIKeyBDBSPKWYNBHVAW-UHFFFAOYSA-N
MW643.13 g/mol
LogP4.82
Rot. Bonds7

About 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide

1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (PubChem CID 156782099) has the molecular formula C29H34ClF3N4O5S and a molecular weight of 643.13 g/mol. Its IUPAC name is 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
PubChem CID156782099
Molecular FormulaC29H34ClF3N4O5S
Molecular Weight643.13 g/mol
Exact Mass642.19
IUPAC Name1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide
SMILESO=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CC3(CCCCC3)C2)CC1
InChIInChI=1S/C29H34ClF3N4O5S/c30-20-7-8-21(37-18-26(19-37)9-2-1-3-10-26)22(17-20)42-27(11-12-27)25(38)35-43(40,41)24-6-4-5-23(34-24)36-15-13-28(39,14-16-36)29(31,32)33/h4-8,17,39H,1-3,9-16,18-19H2,(H,35,38)
InChIKeyBDBSPKWYNBHVAW-UHFFFAOYSA-N
XLogP4.82
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.13
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide (CID 156782099) is 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is O=C(NS(=O)(=O)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1)C1(Oc2cc(Cl)ccc2N2CC3(CCCCC3)C2)CC1.
What is the InChIKey of 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
The InChIKey is BDBSPKWYNBHVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O5S/c30-20-7-8-21(37-18-26(19-37)9-2-1-3-10-26)22(17-20)42-27(11-12-27)25(38)35-43(40,41)24-6-4-5-23(34-24)36-15-13-28(39,14-16-36)29(31,32)33/h4-8,17,39H,1-3,9-16,18-19H2,(H,35,38).
What are the key properties of 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide?
1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide has a molecular weight of 643.13 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azaspiro[3.5]nonan-2-yl)-5-chlorophenoxy]-N-[[6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 156782099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).