tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate

C25H27FN2O3 — CID 123454328

IUPACtert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C25H27FN2O3/c1-25(2,3)31-24(30)28-22(15-17-11-13-20(26)14-12-17)23(29)27-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14,22H,15-16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyNGQPGUUKXMCWLG-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 123454328) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID123454328
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Nametert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C25H27FN2O3/c1-25(2,3)31-24(30)28-22(15-17-11-13-20(26)14-12-17)23(29)27-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14,22H,15-16H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyNGQPGUUKXMCWLG-UHFFFAOYSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-aminoacetyl)amino]-3-(4-fluorophenyl)-N-(naphthalen-1-ylmethyl)propanamide
CID 144886404
tert-butyl N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 67030129
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55979375
tert-butyl N-[3-(1H-indol-3-yl)-1-(naphthalen-1-ylmethylamino)-1-sulfanylidenepropan-2-yl]carbamate
CID 76723092
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl N-[(2S)-1-naphthalen-1-yl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 173331106
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl [4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[[2-(trifluoromethyl)phenyl]methylamino]propyl]phenyl] carbonate
CID 175450796
(2S)-N'-(2,2-dimethylpropyl)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 162648106
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]carbamate
CID 175450551
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate (CID 123454328) is tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is NGQPGUUKXMCWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-25(2,3)31-24(30)28-22(15-17-11-13-20(26)14-12-17)23(29)27-16-19-9-6-8-18-7-4-5-10-21(18)19/h4-14,22H,15-16H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 422.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123454328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).