methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate

C26H24F3NO3 — CID 59562870

IUPACmethyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(C#CCC(N[C@H](C)c2cccc3ccccc23)C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3/c1-17(21-12-6-9-18-8-4-5-11-22(18)21)30-24(26(27,28)29)13-7-10-19-16-20(25(31)33-3)14-15-23(19)32-2/h4-6,8-9,11-12,14-17,24,30H,13H2,1-3H3/t17-,24?/m1/s1
InChIKeyNNBWVNIQHCTCDZ-BPNWFJGMSA-N
MW455.48 g/mol
LogP5.66
Rot. Bonds6

About methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate

methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate (PubChem CID 59562870) has the molecular formula C26H24F3NO3 and a molecular weight of 455.48 g/mol. Its IUPAC name is methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate
PubChem CID59562870
Molecular FormulaC26H24F3NO3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Namemethyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(OC)c(C#CCC(N[C@H](C)c2cccc3ccccc23)C(F)(F)F)c1
InChIInChI=1S/C26H24F3NO3/c1-17(21-12-6-9-18-8-4-5-11-22(18)21)30-24(26(27,28)29)13-7-10-19-16-20(25(31)33-3)14-15-23(19)32-2/h4-6,8-9,11-12,14-17,24,30H,13H2,1-3H3/t17-,24?/m1/s1
InChIKeyNNBWVNIQHCTCDZ-BPNWFJGMSA-N
XLogP5.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate with MolForge

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Related Compounds

methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
CID 169487411
(1S)-1-(2-methoxyphenyl)-N-[(1R)-1-naphthalen-1-ylethyl]ethanamine
CID 101003205
methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
CID 67288685
methyl 4-[hydroxy(naphthalen-1-yl)methyl]benzoate
CID 46217309
methyl N-[(2S)-2-[[(1S)-1-naphthalen-1-ylethyl]amino]propanoyl]carbamate
CID 8695474
N-(2-methoxy-5-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396925
(2S)-N-(3,5-dimethoxyphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]propanamide
CID 40800165
methyl 2-hydroxy-3-naphthalen-1-ylbutanoate
CID 66289635
3-methyl-N-(1-naphthalen-1-ylethyl)pentan-2-amine
CID 43101275
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 8-(2-fluoro-3-methoxyphenyl)naphthalene-2-carboxylate
CID 58553524
methyl 4-methoxy-3-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]benzoate;hydrochloride
CID 68781435

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate?
The IUPAC name of methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate (CID 59562870) is methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate?
The canonical SMILES for methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate is COC(=O)c1ccc(OC)c(C#CCC(N[C@H](C)c2cccc3ccccc23)C(F)(F)F)c1.
What is the InChIKey of methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate?
The InChIKey is NNBWVNIQHCTCDZ-BPNWFJGMSA-N. The full InChI is InChI=1S/C26H24F3NO3/c1-17(21-12-6-9-18-8-4-5-11-22(18)21)30-24(26(27,28)29)13-7-10-19-16-20(25(31)33-3)14-15-23(19)32-2/h4-6,8-9,11-12,14-17,24,30H,13H2,1-3H3/t17-,24?/m1/s1.
What are the key properties of methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate?
methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate has a molecular weight of 455.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate is sourced from PubChem (CID 59562870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).