N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide

C21H31F3N4O4S — CID 55793877

IUPACN-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H31F3N4O4S/c1-16(2)15-26-9-7-17(8-10-26)25-20(29)27-11-13-28(14-12-27)33(30,31)19-5-3-18(4-6-19)32-21(22,23)24/h3-6,16-17H,7-15H2,1-2H3,(H,25,29)
InChIKeyPEVNMDBSGHNMFI-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.72
Rot. Bonds6

About N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide

N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide (PubChem CID 55793877) has the molecular formula C21H31F3N4O4S and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
PubChem CID55793877
Molecular FormulaC21H31F3N4O4S
Molecular Weight492.56 g/mol
Exact Mass492.20
IUPAC NameN-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCC(C)CN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C21H31F3N4O4S/c1-16(2)15-26-9-7-17(8-10-26)25-20(29)27-11-13-28(14-12-27)33(30,31)19-5-3-18(4-6-19)32-21(22,23)24/h3-6,16-17H,7-15H2,1-2H3,(H,25,29)
InChIKeyPEVNMDBSGHNMFI-UHFFFAOYSA-N
XLogP2.72
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55793812
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55912059
cyclopropyl-[2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55631115
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
N-(2-methylbutan-2-yl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 26626370
N'-(2-methylfuran-3-carbonyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbohydrazide
CID 46583825
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
1-[1-(2-methylpropyl)piperidin-4-yl]-3-[(4-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 55768822

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide (CID 55793877) is N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide is CC(C)CN1CCC(NC(=O)N2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The InChIKey is PEVNMDBSGHNMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O4S/c1-16(2)15-26-9-7-17(8-10-26)25-20(29)27-11-13-28(14-12-27)33(30,31)19-5-3-18(4-6-19)32-21(22,23)24/h3-6,16-17H,7-15H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide has a molecular weight of 492.56 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55793877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).