N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide

C26H38F3N5O5S — CID 3671947

IUPACN-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
SMILESCNC(C)C(=O)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1C(=O)NC(CC1CCCCC1)C(N)=O
InChIInChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyDBPUEMVOQYHREZ-UHFFFAOYSA-N
MW589.68 g/mol
LogP1.89
Rot. Bonds10

About N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide

N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide (PubChem CID 3671947) has the molecular formula C26H38F3N5O5S and a molecular weight of 589.68 g/mol. Its IUPAC name is N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
PubChem CID3671947
Molecular FormulaC26H38F3N5O5S
Molecular Weight589.68 g/mol
Exact Mass589.25
IUPAC NameN-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide
SMILESCNC(C)C(=O)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1C(=O)NC(CC1CCCCC1)C(N)=O
InChIInChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36)
InChIKeyDBPUEMVOQYHREZ-UHFFFAOYSA-N
XLogP1.89
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The IUPAC name of N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide (CID 3671947) is N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The canonical SMILES for N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide is CNC(C)C(=O)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1C(=O)NC(CC1CCCCC1)C(N)=O.
What is the InChIKey of N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
The InChIKey is DBPUEMVOQYHREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F3N5O5S/c1-16(31-2)25(37)34-12-11-19(33-40(38,39)20-10-6-9-18(14-20)26(27,28)29)15-22(34)24(36)32-21(23(30)35)13-17-7-4-3-5-8-17/h6,9-10,14,16-17,19,21-22,31,33H,3-5,7-8,11-13,15H2,1-2H3,(H2,30,35)(H,32,36).
What are the key properties of N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide?
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide has a molecular weight of 589.68 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-[2-(methylamino)propanoyl]-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-2-carboxamide is sourced from PubChem (CID 3671947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).