benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

C25H24F3NO4 — CID 10182962

IUPACbenzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H24F3NO4/c26-25(27,28)23(30)22(29-24(31)33-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)32-16-19-7-3-1-4-8-19/h1-14,22-23,30H,15-17H2,(H,29,31)
InChIKeyHDZJRPYUIMFBTJ-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.03
Rot. Bonds9

About benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate

benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (PubChem CID 10182962) has the molecular formula C25H24F3NO4 and a molecular weight of 459.46 g/mol. Its IUPAC name is benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
PubChem CID10182962
Molecular FormulaC25H24F3NO4
Molecular Weight459.46 g/mol
Exact Mass459.17
IUPAC Namebenzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(O)C(F)(F)F)OCc1ccccc1
InChIInChI=1S/C25H24F3NO4/c26-25(27,28)23(30)22(29-24(31)33-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)32-16-19-7-3-1-4-8-19/h1-14,22-23,30H,15-17H2,(H,29,31)
InChIKeyHDZJRPYUIMFBTJ-UHFFFAOYSA-N
XLogP5.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Panomifene
CID 3033654
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463281
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-methoxyethoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463282
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(2-hydroxy-2-methylpropoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463284
2-[4-[(2S,3R)-2-(tert-butoxycarbonylamino)-4-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-3-hydroxy-butyl]phenoxy]ethyl N,N-dimethylcarbamate
CID 463286
tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
CID 463287
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(4-morpholinyl)ethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463290
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3-((4-(phenylmethoxy)phenyl)methyl)-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463293
Phe Aminodiol isostere
CID 463294
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-3-((4-(4-methoxybutoxy)phenyl)methyl)-13,13-dimethyl-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463297
12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(3-(4-morpholinyl)propoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S-(3R*,4S*,8S*,9R*))-
CID 463298
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-[4-(2-hydroxypropoxy)phenyl]butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5327441

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate (CID 10182962) is benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(O)C(F)(F)F)OCc1ccccc1.
What is the InChIKey of benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
The InChIKey is HDZJRPYUIMFBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO4/c26-25(27,28)23(30)22(29-24(31)33-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)32-16-19-7-3-1-4-8-19/h1-14,22-23,30H,15-17H2,(H,29,31).
What are the key properties of benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate?
benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate has a molecular weight of 459.46 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4,4,4-trifluoro-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate is sourced from PubChem (CID 10182962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).