tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate

C28H30FN3O3 — CID 77456112

IUPACtert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C28H30FN3O3/c1-19(34-18-20-11-7-5-8-12-20)25(31-27(33)35-28(2,3)4)26-30-23-16-15-21(29)17-24(23)32(26)22-13-9-6-10-14-22/h5-17,19,25H,18H2,1-4H3,(H,31,33)
InChIKeyMHGUILHJSUWVMK-UHFFFAOYSA-N
MW475.56 g/mol
LogP6.34
Rot. Bonds7

About tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate

tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate (PubChem CID 77456112) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate
PubChem CID77456112
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Nametert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate
SMILESCC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1ccccc1
InChIInChI=1S/C28H30FN3O3/c1-19(34-18-20-11-7-5-8-12-20)25(31-27(33)35-28(2,3)4)26-30-23-16-15-21(29)17-24(23)32(26)22-13-9-6-10-14-22/h5-17,19,25H,18H2,1-4H3,(H,31,33)
InChIKeyMHGUILHJSUWVMK-UHFFFAOYSA-N
XLogP6.34
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)propyl]carbamate
CID 77456065
tert-butyl N-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)-2-methoxyethyl]carbamate
CID 77456455
(2S,3R)-3-[(4-fluorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 164605041
tert-butyl N-[1-(1-benzyl-5-methylbenzimidazol-2-yl)-2-methylpropyl]carbamate
CID 66886965
tert-butyl N-(6-methyl-4-oxo-2-phenylmethoxyheptan-3-yl)carbamate
CID 165464974
tert-butyl N-[(2S,3S)-1-amino-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7035922
tert-butyl N-(5,5-dimethyl-4-oxo-2-phenylmethoxyhexan-3-yl)carbamate
CID 165468060
tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
CID 77456126
benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69247778
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
tert-butyl N-[(2S,3R)-1-(benzylamino)-1-oxo-3-phenylmethoxybutan-2-yl]carbamate
CID 7201499
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate (CID 77456112) is tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate is CC(OCc1ccccc1)C(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate?
The InChIKey is MHGUILHJSUWVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-19(34-18-20-11-7-5-8-12-20)25(31-27(33)35-28(2,3)4)26-30-23-16-15-21(29)17-24(23)32(26)22-13-9-6-10-14-22/h5-17,19,25H,18H2,1-4H3,(H,31,33).
What are the key properties of tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate?
tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate has a molecular weight of 475.56 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-fluoro-1-phenylbenzimidazol-2-yl)-2-phenylmethoxypropyl]carbamate is sourced from PubChem (CID 77456112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).