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[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

C27H29F3N2O3 — CID 156739989

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
SMILESO=C(NC1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCC12CC2)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)35-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)31-25(33)34-23-16-32-13-8-19(23)9-14-32/h1-6,15,19,23-24H,7-14,16H2,(H,31,33)/t23-,24?/m1/s1
InChIKeyBATZHBFRXDJCTB-MIHMCVIASA-N
MW486.53 g/mol
LogP5.84
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (PubChem CID 156739989) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
PubChem CID156739989
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
SMILESO=C(NC1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCC12CC2)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H29F3N2O3/c28-27(29,30)35-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)31-25(33)34-23-16-32-13-8-19(23)9-14-32/h1-6,15,19,23-24H,7-14,16H2,(H,31,33)/t23-,24?/m1/s1
InChIKeyBATZHBFRXDJCTB-MIHMCVIASA-N
XLogP5.84
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate (CID 156739989) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is O=C(NC1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2CCC12CC2)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
The InChIKey is BATZHBFRXDJCTB-MIHMCVIASA-N. The full InChI is InChI=1S/C27H29F3N2O3/c28-27(29,30)35-21-5-3-17(4-6-21)20-2-1-18-7-10-26(11-12-26)24(22(18)15-20)31-25(33)34-23-16-32-13-8-19(23)9-14-32/h1-6,15,19,23-24H,7-14,16H2,(H,31,33)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate has a molecular weight of 486.53 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate is sourced from PubChem (CID 156739989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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