[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate

C27H21ClFN7O4 — CID 58017523

IUPAC[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate
SMILESO=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H21ClFN7O4/c28-20-8-11-22(35-16-31-33-34-35)19(14-20)15-30-25(37)23-12-13-32-36(23)26(38)24(17-6-9-21(29)10-7-17)40-27(39)18-4-2-1-3-5-18/h1-11,13-14,16,23-24H,12,15H2,(H,30,37)/t23-,24+/m0/s1
InChIKeyASJUQSLSTRJAEF-BJKOFHAPSA-N
MW561.96 g/mol
LogP3.26
Rot. Bonds8

About [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate

[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate (PubChem CID 58017523) has the molecular formula C27H21ClFN7O4 and a molecular weight of 561.96 g/mol. Its IUPAC name is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate
PubChem CID58017523
Molecular FormulaC27H21ClFN7O4
Molecular Weight561.96 g/mol
Exact Mass561.13
IUPAC Name[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate
SMILESO=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C27H21ClFN7O4/c28-20-8-11-22(35-16-31-33-34-35)19(14-20)15-30-25(37)23-12-13-32-36(23)26(38)24(17-6-9-21(29)10-7-17)40-27(39)18-4-2-1-3-5-18/h1-11,13-14,16,23-24H,12,15H2,(H,30,37)/t23-,24+/m0/s1
InChIKeyASJUQSLSTRJAEF-BJKOFHAPSA-N
XLogP3.26
TPSA131.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.96
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate?
The IUPAC name of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate (CID 58017523) is [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate.
What is the SMILES notation for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate?
The canonical SMILES for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate is O=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate?
The InChIKey is ASJUQSLSTRJAEF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H21ClFN7O4/c28-20-8-11-22(35-16-31-33-34-35)19(14-20)15-30-25(37)23-12-13-32-36(23)26(38)24(17-6-9-21(29)10-7-17)40-27(39)18-4-2-1-3-5-18/h1-11,13-14,16,23-24H,12,15H2,(H,30,37)/t23-,24+/m0/s1.
What are the key properties of [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate?
[(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate has a molecular weight of 561.96 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S)-3-[[5-chloro-2-(tetrazol-1-yl)phenyl]methylcarbamoyl]-3,4-dihydropyrazol-2-yl]-1-(4-fluorophenyl)-2-oxoethyl] benzoate is sourced from PubChem (CID 58017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).