N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

C25H22ClFN6O2 — CID 59402204

IUPACN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN6O2/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(27)10-7-18/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)/t22-/m0/s1
InChIKeySUZMTXSLZNUVKI-QFIPXVFZSA-N
MW492.94 g/mol
LogP3.15
Rot. Bonds9

About N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (PubChem CID 59402204) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
PubChem CID59402204
Molecular FormulaC25H22ClFN6O2
Molecular Weight492.94 g/mol
Exact Mass492.15
IUPAC NameN-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIInChI=1S/C25H22ClFN6O2/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(27)10-7-18/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)/t22-/m0/s1
InChIKeySUZMTXSLZNUVKI-QFIPXVFZSA-N
XLogP3.15
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]thiophene-2,5-dicarboxamide
CID 59401994
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]imidazo[1,2-a]pyrimidine-2-carboxamide
CID 59402029
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
4-chloro-N-[(2S)-1-oxo-3-phenyl-1-[2-[4-(tetrazol-1-yl)benzoyl]hydrazinyl]propan-2-yl]benzamide
CID 55937325
methyl (2S)-2-[[5-fluoro-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 42580732
4-fluoro-N-[1-oxo-3-phenyl-1-(2-pyridin-2-ylethylamino)propan-2-yl]benzamide
CID 42695951
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 147930560
5-chloro-N-[(2S)-4-phenylbutan-2-yl]-2-(tetrazol-1-yl)benzamide
CID 39894608
5-fluoro-N-(2-phenylethyl)-2-(tetrazol-1-yl)benzamide
CID 42534608
(3S)-N'-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286727
4-chloro-N-[2-(3-fluorophenyl)ethyl]-2-(tetrazol-1-yl)benzamide
CID 52901800

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide (CID 59402204) is N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)NCCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is SUZMTXSLZNUVKI-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c26-20-8-11-23(33-16-29-31-32-33)19(15-20)12-13-28-25(35)22(14-17-4-2-1-3-5-17)30-24(34)18-6-9-21(27)10-7-18/h1-11,15-16,22H,12-14H2,(H,28,35)(H,30,34)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 492.94 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[5-chloro-2-(tetrazol-1-yl)phenyl]ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 59402204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).