N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide

C28H35F3N4O4S — CID 154940887

IUPACN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIInChI=1S/C28H35F3N4O4S/c1-19-10-11-21(20-6-3-2-4-7-20)22(18-19)39-26(12-13-26)25(36)34-40(37,38)24-9-5-8-23(33-24)35-16-14-27(32,15-17-35)28(29,30)31/h5,8-11,18,20H,2-4,6-7,12-17,32H2,1H3,(H,34,36)
InChIKeyBLJSJTSJVLDHAI-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.71
Rot. Bonds7

About N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide

N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide (PubChem CID 154940887) has the molecular formula C28H35F3N4O4S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide
PubChem CID154940887
Molecular FormulaC28H35F3N4O4S
Molecular Weight580.67 g/mol
Exact Mass580.23
IUPAC NameN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide
SMILESCc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIInChI=1S/C28H35F3N4O4S/c1-19-10-11-21(20-6-3-2-4-7-20)22(18-19)39-26(12-13-26)25(36)34-40(37,38)24-9-5-8-23(33-24)35-16-14-27(32,15-17-35)28(29,30)31/h5,8-11,18,20H,2-4,6-7,12-17,32H2,1H3,(H,34,36)
InChIKeyBLJSJTSJVLDHAI-UHFFFAOYSA-N
XLogP4.71
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide (CID 154940887) is N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide is Cc1ccc(C2CCCCC2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1.
What is the InChIKey of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide?
The InChIKey is BLJSJTSJVLDHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4S/c1-19-10-11-21(20-6-3-2-4-7-20)22(18-19)39-26(12-13-26)25(36)34-40(37,38)24-9-5-8-23(33-24)35-16-14-27(32,15-17-35)28(29,30)31/h5,8-11,18,20H,2-4,6-7,12-17,32H2,1H3,(H,34,36).
What are the key properties of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide?
N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-(2-cyclohexyl-5-methylphenoxy)cyclopropane-1-carboxamide is sourced from PubChem (CID 154940887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).