tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate

C25H28F6N2O3 — CID 21063212

IUPACtert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate
SMILESCC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28F6N2O3/c1-14(32-22(35)36-23(2,3)4)9-16-10-15(7-8-20(16)33(5)6)21(34)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,10-14H,9H2,1-6H3,(H,32,35)
InChIKeyUBQULENCWUUGCY-UHFFFAOYSA-N
MW518.50 g/mol
LogP6.48
Rot. Bonds6

About tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate

tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate (PubChem CID 21063212) has the molecular formula C25H28F6N2O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate
PubChem CID21063212
Molecular FormulaC25H28F6N2O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Nametert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate
SMILESCC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H28F6N2O3/c1-14(32-22(35)36-23(2,3)4)9-16-10-15(7-8-20(16)33(5)6)21(34)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,10-14H,9H2,1-6H3,(H,32,35)
InChIKeyUBQULENCWUUGCY-UHFFFAOYSA-N
XLogP6.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]-trimethylazanium
CID 21063206
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 21063190
S-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 131735876
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-6-carboxylic acid
CID 174209743
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
tert-butyl N-[(2S)-1-[(4-tert-butylbenzoyl)-methylamino]propan-2-yl]carbamate
CID 110315248
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate (CID 21063212) is tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate is CC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate?
The InChIKey is UBQULENCWUUGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O3/c1-14(32-22(35)36-23(2,3)4)9-16-10-15(7-8-20(16)33(5)6)21(34)17-11-18(24(26,27)28)13-19(12-17)25(29,30)31/h7-8,10-14H,9H2,1-6H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate?
tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate has a molecular weight of 518.50 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[3,5-bis(trifluoromethyl)benzoyl]-2-(dimethylamino)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 21063212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).