1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate

C25H29F6NO3 — CID 142807949

IUPAC1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
SMILESCC(C)OC(=O)NC1CC(c2ccccc2)C1.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19NO2.C11H10F6O/c1-10(2)17-14(16)15-13-8-12(9-13)11-6-4-3-5-7-11;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,10,12-13H,8-9H2,1-2H3,(H,15,16);3-6H,1-2H3/t;6-/m.1/s1
InChIKeyISAOHLDAWCDIKO-FCXZQVPUSA-N
MW505.50 g/mol
LogP7.50
Rot. Bonds5

About 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate

1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate (PubChem CID 142807949) has the molecular formula C25H29F6NO3 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate.

Molecular Properties

Compound Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
PubChem CID142807949
Molecular FormulaC25H29F6NO3
Molecular Weight505.50 g/mol
Exact Mass505.21
IUPAC Name1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate
SMILESCC(C)OC(=O)NC1CC(c2ccccc2)C1.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H19NO2.C11H10F6O/c1-10(2)17-14(16)15-13-8-12(9-13)11-6-4-3-5-7-11;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,10,12-13H,8-9H2,1-2H3,(H,15,16);3-6H,1-2H3/t;6-/m.1/s1
InChIKeyISAOHLDAWCDIKO-FCXZQVPUSA-N
XLogP7.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
2-methyl-N-(3-phenylcyclobutyl)propanamide
CID 166834731
[(3S,6S)-1-(2-amino-2-oxoethyl)-6-phenylpiperidin-3-yl]methyl carbamate;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 143245446
4-amino-3-methoxy-N-(3-phenylcyclobutyl)butanamide;hydrochloride
CID 120591704
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;[(2S,5S)-2-phenyl-1-azabicyclo[3.3.1]nonan-5-yl]urea
CID 143245368
2-[5-[(benzylamino)methyl]-2-phenylpiperidin-1-yl]acetamide;1-(1-methoxyethyl)-3,5-bis(trifluoromethyl)benzene
CID 143245452
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide
CID 139985135
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;2-[(2S,5S)-5-(methylsulfonylmethyl)-2-phenylpiperidin-1-yl]acetamide
CID 143245551
tert-butyl N-[4-[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]carbamate
CID 90974558
(2R)-2-pyridin-3-yl-N-[3-[4-(trifluoromethyl)phenyl]cyclobutyl]propanamide
CID 124733846

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate?
The IUPAC name of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate (CID 142807949) is 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate.
What is the SMILES notation for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate?
The canonical SMILES for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate is CC(C)OC(=O)NC1CC(c2ccccc2)C1.CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate?
The InChIKey is ISAOHLDAWCDIKO-FCXZQVPUSA-N. The full InChI is InChI=1S/C14H19NO2.C11H10F6O/c1-10(2)17-14(16)15-13-8-12(9-13)11-6-4-3-5-7-11;1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17/h3-7,10,12-13H,8-9H2,1-2H3,(H,15,16);3-6H,1-2H3/t;6-/m.1/s1.
What are the key properties of 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate?
1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate has a molecular weight of 505.50 g/mol, XLogP of 7.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene;propan-2-yl N-(3-phenylcyclobutyl)carbamate is sourced from PubChem (CID 142807949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).