N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide

C25H31F6N3O5S — CID 24952297

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CCN2C3COC(=S(=O)=O)C2O3)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-15(2)12-23(22(35)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)3-5-33(6-4-23)7-8-34-19-14-38-21(40(36)37)20(34)39-19/h9-11,15,19-20H,3-8,12-14H2,1-2H3,(H,32,35)
InChIKeyJIVUTYPCEKFUCZ-UHFFFAOYSA-N
MW599.59 g/mol
LogP3.49
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide (PubChem CID 24952297) 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-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide
PubChem CID24952297
Molecular FormulaC25H31F6N3O5S
Molecular Weight599.59 g/mol
Exact Mass599.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide
SMILESCC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CCN2C3COC(=S(=O)=O)C2O3)CC1
InChIInChI=1S/C25H31F6N3O5S/c1-15(2)12-23(22(35)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)3-5-33(6-4-23)7-8-34-19-14-38-21(40(36)37)20(34)39-19/h9-11,15,19-20H,3-8,12-14H2,1-2H3,(H,32,35)
InChIKeyJIVUTYPCEKFUCZ-UHFFFAOYSA-N
XLogP3.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-(2-morpholin-4-yl-2-oxoethyl)piperidine-4-carboxamide
CID 59447849
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-2-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
CID 87468915
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-oxo-1-(2-sulfonylmorpholin-4-yl)ethyl]piperidine-4-carboxamide
CID 87468917
4-[2-[4-[[3,5-Bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinate
CID 91159960
4-[2-[4-[[3,5-Bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-(2-methylpropyl)piperidin-1-yl]acetyl]-2,3-dihydro-1,4-oxazine-6-sulfinic acid
CID 91159961

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide (CID 24952297) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide is CC(C)CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CCN2C3COC(=S(=O)=O)C2O3)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide?
The InChIKey is JIVUTYPCEKFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F6N3O5S/c1-15(2)12-23(22(35)32-13-16-9-17(24(26,27)28)11-18(10-16)25(29,30)31)3-5-33(6-4-23)7-8-34-19-14-38-21(40(36)37)20(34)39-19/h9-11,15,19-20H,3-8,12-14H2,1-2H3,(H,32,35).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methylpropyl)-1-[2-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide has a molecular weight of 599.59 g/mol, XLogP of 3.49, 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-(2-sulfonyl-3,6-dioxa-7-azabicyclo[3.1.1]heptan-7-yl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 24952297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).