N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide

C29H28F6N4O4S — CID 162713296

IUPACN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIInChI=1S/C29H28F6N4O4S/c1-18-8-9-21(19-4-2-5-20(17-19)28(30,31)32)22(16-18)43-26(10-11-26)25(40)38-44(41,42)24-7-3-6-23(37-24)39-14-12-27(36,13-15-39)29(33,34)35/h2-9,16-17H,10-15,36H2,1H3,(H,38,40)
InChIKeyRFIGSNJSJDBSMQ-UHFFFAOYSA-N
MW642.62 g/mol
LogP5.35
Rot. Bonds7

About N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide

N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide (PubChem CID 162713296) has the molecular formula C29H28F6N4O4S and a molecular weight of 642.62 g/mol. Its IUPAC name is N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
PubChem CID162713296
Molecular FormulaC29H28F6N4O4S
Molecular Weight642.62 g/mol
Exact Mass642.17
IUPAC NameN-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide
SMILESCc1ccc(-c2cccc(C(F)(F)F)c2)c(OC2(C(=O)NS(=O)(=O)c3cccc(N4CCC(N)(C(F)(F)F)CC4)n3)CC2)c1
InChIInChI=1S/C29H28F6N4O4S/c1-18-8-9-21(19-4-2-5-20(17-19)28(30,31)32)22(16-18)43-26(10-11-26)25(40)38-44(41,42)24-7-3-6-23(37-24)39-14-12-27(36,13-15-39)29(33,34)35/h2-9,16-17H,10-15,36H2,1H3,(H,38,40)
InChIKeyRFIGSNJSJDBSMQ-UHFFFAOYSA-N
XLogP5.35
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.62
LogP ≤ 55.35
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-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide (CID 162713296) is N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide is Cc1ccc(-c2cccc(C(F)(F)F)c2)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-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?
The InChIKey is RFIGSNJSJDBSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N4O4S/c1-18-8-9-21(19-4-2-5-20(17-19)28(30,31)32)22(16-18)43-26(10-11-26)25(40)38-44(41,42)24-7-3-6-23(37-24)39-14-12-27(36,13-15-39)29(33,34)35/h2-9,16-17H,10-15,36H2,1H3,(H,38,40).
What are the key properties of N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide?
N-[[6-[4-amino-4-(trifluoromethyl)piperidin-1-yl]-2-pyridinyl]sulfonyl]-1-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide has a molecular weight of 642.62 g/mol, XLogP of 5.35, 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-[5-methyl-2-[3-(trifluoromethyl)phenyl]phenoxy]cyclopropane-1-carboxamide is sourced from PubChem (CID 162713296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).