N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide

C19H27F3N4O5S — CID 55912059

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O5S/c1-3-14(2)24-17(27)8-9-23-18(28)25-10-12-26(13-11-25)32(29,30)16-6-4-15(5-7-16)31-19(20,21)22/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyWNQGXWSCPWLVSD-UHFFFAOYSA-N
MW480.51 g/mol
LogP1.91
Rot. Bonds8

About N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide (PubChem CID 55912059) has the molecular formula C19H27F3N4O5S and a molecular weight of 480.51 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
PubChem CID55912059
Molecular FormulaC19H27F3N4O5S
Molecular Weight480.51 g/mol
Exact Mass480.17
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
SMILESCCC(C)NC(=O)CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N4O5S/c1-3-14(2)24-17(27)8-9-23-18(28)25-10-12-26(13-11-25)32(29,30)16-6-4-15(5-7-16)31-19(20,21)22/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyWNQGXWSCPWLVSD-UHFFFAOYSA-N
XLogP1.91
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8676167
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-(butan-2-ylamino)-3-oxopropyl]-4-oxobutanamide
CID 55948679
N-[1-(2-methylpropyl)piperidin-4-yl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55793877
N'-(2-methylfuran-3-carbonyl)-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbohydrazide
CID 46583825
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
N-propan-2-yl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 27648395
N-(2-methylbutan-2-yl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 26626370
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
N-butan-2-yl-2-(4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4695524
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
N-butan-2-yl-2-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 134043731

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide (CID 55912059) is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide is CCC(C)NC(=O)CCNC(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
The InChIKey is WNQGXWSCPWLVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O5S/c1-3-14(2)24-17(27)8-9-23-18(28)25-10-12-26(13-11-25)32(29,30)16-6-4-15(5-7-16)31-19(20,21)22/h4-7,14H,3,8-13H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide has a molecular weight of 480.51 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55912059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).