3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C17H21F6N3O3 — CID 99814785

IUPAC3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCOC[C@@H](c1cccc(C(F)(F)F)c1)N(C)CCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C17H21F6N3O3/c1-26(7-6-14(27)25-15(28)24-10-16(18,19)20)13(9-29-2)11-4-3-5-12(8-11)17(21,22)23/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,24,25,27,28)/t13-/m0/s1
InChIKeyCBLQYQXEVLGGOG-ZDUSSCGKSA-N
MW429.36 g/mol
LogP3.10
Rot. Bonds8

About 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 99814785) has the molecular formula C17H21F6N3O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID99814785
Molecular FormulaC17H21F6N3O3
Molecular Weight429.36 g/mol
Exact Mass429.15
IUPAC Name3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESCOC[C@@H](c1cccc(C(F)(F)F)c1)N(C)CCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C17H21F6N3O3/c1-26(7-6-14(27)25-15(28)24-10-16(18,19)20)13(9-29-2)11-4-3-5-12(8-11)17(21,22)23/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,24,25,27,28)/t13-/m0/s1
InChIKeyCBLQYQXEVLGGOG-ZDUSSCGKSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylfuran-2-carboxamide
CID 95629648
2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
CID 95629809
2-[methyl-[3-oxo-3-(2,2,2-trifluoroethylcarbamoylamino)propyl]amino]propanoic acid
CID 119912871
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-N-methylfuran-3-carboxamide
CID 56792129
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(1-methoxypropan-2-yl)urea
CID 111108807
N-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-2-(N-methylanilino)acetamide
CID 86971896
[(3S)-3-[[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 100748118
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
2-[benzyl(2-methoxyethyl)amino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 17415318
3-(diethylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 64527201
2-(2-methoxyethylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 62541567
1-(4-hydroxy-3-methylbutan-2-yl)-3-[2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111455621

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 99814785) is 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is COC[C@@H](c1cccc(C(F)(F)F)c1)N(C)CCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is CBLQYQXEVLGGOG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F6N3O3/c1-26(7-6-14(27)25-15(28)24-10-16(18,19)20)13(9-29-2)11-4-3-5-12(8-11)17(21,22)23/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,24,25,27,28)/t13-/m0/s1.
What are the key properties of 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 429.36 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 99814785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).