[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate

C18H18F3N3O5 — CID 123754892

IUPAC[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
SMILESCC[C@@H](OC(N)=O)C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1
InChIInChI=1S/C18H18F3N3O5/c1-3-13(28-17(22)26)16(25)24-11-5-7-15(23-9-11)27-12-6-4-10(2)14(8-12)29-18(19,20)21/h4-9,13H,3H2,1-2H3,(H2,22,26)(H,24,25)/t13-/m1/s1
InChIKeyZTVJVLRXMHFSGQ-CYBMUJFWSA-N
MW413.35 g/mol
LogP3.89
Rot. Bonds7

About [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate

[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate (PubChem CID 123754892) has the molecular formula C18H18F3N3O5 and a molecular weight of 413.35 g/mol. Its IUPAC name is [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
PubChem CID123754892
Molecular FormulaC18H18F3N3O5
Molecular Weight413.35 g/mol
Exact Mass413.12
IUPAC Name[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
SMILESCC[C@@H](OC(N)=O)C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1
InChIInChI=1S/C18H18F3N3O5/c1-3-13(28-17(22)26)16(25)24-11-5-7-15(23-9-11)27-12-6-4-10(2)14(8-12)29-18(19,20)21/h4-9,13H,3H2,1-2H3,(H2,22,26)(H,24,25)/t13-/m1/s1
InChIKeyZTVJVLRXMHFSGQ-CYBMUJFWSA-N
XLogP3.89
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate with MolForge

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Related Compounds

[(2R)-5,5-dimethyl-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxohexan-2-yl] carbamate
CID 152744005
N-tert-butyl-N-[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl]carbamate
CID 154502006
[(2R)-1-[[6-(4-cyano-3-propan-2-ylphenoxy)-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate
CID 70975854
(2S)-2-amino-N-[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]-2-methylbutanamide
CID 67235584
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
(2R)-2-amino-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]propanamide;dihydrochloride
CID 119849043
2-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methylpentanamide
CID 119849108
[(2R)-1-[[6-(3-methoxy-4-methylphenoxy)-3-pyridinyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl]carbamic acid
CID 67235867
2-[[6-[4-cyano-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]carbamoylamino]-2-methylpropanoic acid
CID 123576832
3-amino-2-methyl-N-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]butanamide
CID 120503762
ethyl N-[6-[4-(ethoxycarbonylamino)phenoxy]-3-pyridinyl]carbamate
CID 110176757
N-tert-butyl-N-[(2R)-1-[[6-(5-methoxy-2-methylphenoxy)-3-pyridinyl]amino]-1-oxopropan-2-yl]carbamate
CID 86673590

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate (CID 123754892) is [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate is CC[C@@H](OC(N)=O)C(=O)Nc1ccc(Oc2ccc(C)c(OC(F)(F)F)c2)nc1.
What is the InChIKey of [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate?
The InChIKey is ZTVJVLRXMHFSGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N3O5/c1-3-13(28-17(22)26)16(25)24-11-5-7-15(23-9-11)27-12-6-4-10(2)14(8-12)29-18(19,20)21/h4-9,13H,3H2,1-2H3,(H2,22,26)(H,24,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate?
[(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate has a molecular weight of 413.35 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[6-[4-methyl-3-(trifluoromethoxy)phenoxy]-3-pyridinyl]amino]-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 123754892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).