N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

C31H37F3N2O4 — CID 18396413

IUPACN-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNC[C@H]1O[C@@H](C2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C31H37F3N2O4/c32-31(33,34)23-6-4-21(5-7-23)10-15-36-16-11-22(12-17-36)27-18-25-24(28(38-27)19-35-20-37)8-9-26-29(25)40-30(39-26)13-2-1-3-14-30/h4-9,20,22,27-28H,1-3,10-19H2,(H,35,37)/t27-,28-/m1/s1
InChIKeyBRAMYGPQDYYEKO-VSGBNLITSA-N
MW558.64 g/mol
LogP5.82
Rot. Bonds7

About N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide

N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (PubChem CID 18396413) has the molecular formula C31H37F3N2O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.

Molecular Properties

Compound NameN-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
PubChem CID18396413
Molecular FormulaC31H37F3N2O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC NameN-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide
SMILESO=CNC[C@H]1O[C@@H](C2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1
InChIInChI=1S/C31H37F3N2O4/c32-31(33,34)23-6-4-21(5-7-23)10-15-36-16-11-22(12-17-36)27-18-25-24(28(38-27)19-35-20-37)8-9-26-29(25)40-30(39-26)13-2-1-3-14-30/h4-9,20,22,27-28H,1-3,10-19H2,(H,35,37)/t27-,28-/m1/s1
InChIKeyBRAMYGPQDYYEKO-VSGBNLITSA-N
XLogP5.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The IUPAC name of N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide (CID 18396413) is N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide.
What is the SMILES notation for N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The canonical SMILES for N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is O=CNC[C@H]1O[C@@H](C2CCN(CCc3ccc(C(F)(F)F)cc3)CC2)Cc2c1ccc1c2OC2(CCCCC2)O1.
What is the InChIKey of N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
The InChIKey is BRAMYGPQDYYEKO-VSGBNLITSA-N. The full InChI is InChI=1S/C31H37F3N2O4/c32-31(33,34)23-6-4-21(5-7-23)10-15-36-16-11-22(12-17-36)27-18-25-24(28(38-27)19-35-20-37)8-9-26-29(25)40-30(39-26)13-2-1-3-14-30/h4-9,20,22,27-28H,1-3,10-19H2,(H,35,37)/t27-,28-/m1/s1.
What are the key properties of N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide?
N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide has a molecular weight of 558.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,8R)-8-[1-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]spiro[8,9-dihydro-6H-[1,3]dioxolo[4,5-f]isochromene-2,1'-cyclohexane]-6-yl]methyl]formamide is sourced from PubChem (CID 18396413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).