tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate

C26H27F2N3O2 — CID 172594102

IUPACtert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)F)c1cncc(N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27F2N3O2/c1-26(2,3)33-25(32)31-22(15-23(27)28)20-14-21(17-29-16-20)30-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,22-23H,15H2,1-3H3,(H,31,32)
InChIKeyLGSSLDRNMVNGME-UHFFFAOYSA-N
MW451.52 g/mol
LogP6.47
Rot. Bonds7

About tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate

tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate (PubChem CID 172594102) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate
PubChem CID172594102
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nametert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(F)F)c1cncc(N=C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H27F2N3O2/c1-26(2,3)33-25(32)31-22(15-23(27)28)20-14-21(17-29-16-20)30-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,22-23H,15H2,1-3H3,(H,31,32)
InChIKeyLGSSLDRNMVNGME-UHFFFAOYSA-N
XLogP6.47
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(5-amino-3-pyridinyl)-3,3-difluoropropyl]carbamate
CID 172594101
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[5-(2-phenylethynyl)-3-pyridinyl]propanoic acid
CID 10785112
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-quinolin-3-ylpropanoic acid
CID 59681968
tert-butyl N-[(E,1S,3S)-3-hydroxy-7-oxo-1,7-diphenylhept-5-enyl]carbamate
CID 102420534
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
3-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10542305
tert-butyl N-[(1S,3S)-3-hydroxy-1-phenylhex-5-enyl]carbamate
CID 102420533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate (CID 172594102) is tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate is CC(C)(C)OC(=O)NC(CC(F)F)c1cncc(N=C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate?
The InChIKey is LGSSLDRNMVNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-26(2,3)33-25(32)31-22(15-23(27)28)20-14-21(17-29-16-20)30-24(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,16-17,22-23H,15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate?
tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate has a molecular weight of 451.52 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(benzhydrylideneamino)-3-pyridinyl]-3,3-difluoropropyl]carbamate is sourced from PubChem (CID 172594102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).