N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide

C25H31F6N3O5S — CID 87468917

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(C=O)N2CCOC(=S(=O)=O)C2)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)20(15-35)34-7-8-39-21(14-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16,20H,3-8,12-14H2,1-2H3,(H,32,36)
InChIKeyGPSLBXKIXQYGTP-UHFFFAOYSA-N
MW599.59 g/mol
LogP3.33
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide (PubChem CID 87468917) has the molecular formula C25H31F6N3O5S and a molecular weight of 599.59 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
PubChem CID87468917
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(C=O)N2CCOC(=S(=O)=O)C2)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)20(15-35)34-7-8-39-21(14-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16,20H,3-8,12-14H2,1-2H3,(H,32,36)
InChIKeyGPSLBXKIXQYGTP-UHFFFAOYSA-N
XLogP3.33
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide (CID 87468917) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide is CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(C(C=O)N2CCOC(=S(=O)=O)C2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is GPSLBXKIXQYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N3O5S/c1-16(2)12-23(3-5-33(6-4-23)20(15-35)34-7-8-39-21(14-34)40(37)38)22(36)32-13-17-9-18(24(26,27)28)11-19(10-17)25(29,30)31/h9-11,15-16,20H,3-8,12-14H2,1-2H3,(H,32,36).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 87468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).