[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C26H28ClF3N2O3 — CID 156740168

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(C(F)(F)F)ccc3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28ClF3N2O3/c1-25(2)14-34-21-11-16(19-12-17(26(28,29)30)4-6-20(19)27)3-5-18(21)23(25)31-24(33)35-22-13-32-9-7-15(22)8-10-32/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,31,33)/t22-,23?/m1/s1
InChIKeyPGOUHZDIOGFJGT-WTQRLHSKSA-N
MW508.97 g/mol
LogP6.31
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 156740168) has the molecular formula C26H28ClF3N2O3 and a molecular weight of 508.97 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
PubChem CID156740168
Molecular FormulaC26H28ClF3N2O3
Molecular Weight508.97 g/mol
Exact Mass508.17
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
SMILESCC1(C)COc2cc(-c3cc(C(F)(F)F)ccc3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28ClF3N2O3/c1-25(2)14-34-21-11-16(19-12-17(26(28,29)30)4-6-20(19)27)3-5-18(21)23(25)31-24(33)35-22-13-32-9-7-15(22)8-10-32/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,31,33)/t22-,23?/m1/s1
InChIKeyPGOUHZDIOGFJGT-WTQRLHSKSA-N
XLogP6.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.97
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-5-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740418
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-tert-butylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830573
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740175
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(2,4,5-trifluorophenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740135
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3,4-difluorophenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830473
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-(4-propan-2-ylphenyl)-2,4-dihydrochromen-4-yl]carbamate
CID 175830461
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3,3-dimethyl-7-naphthalen-1-yl-2,4-dihydrochromen-4-yl)carbamate
CID 156740433
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(5-fluoro-2-methoxyphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 156740379
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-yl)carbamate
CID 175830636

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 156740168) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3cc(C(F)(F)F)ccc3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
The InChIKey is PGOUHZDIOGFJGT-WTQRLHSKSA-N. The full InChI is InChI=1S/C26H28ClF3N2O3/c1-25(2)14-34-21-11-16(19-12-17(26(28,29)30)4-6-20(19)27)3-5-18(21)23(25)31-24(33)35-22-13-32-9-7-15(22)8-10-32/h3-6,11-12,15,22-23H,7-10,13-14H2,1-2H3,(H,31,33)/t22-,23?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 508.97 g/mol, XLogP of 6.31, 3 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-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 156740168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).