tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate

C22H25FN4O2 — CID 59553940

IUPACtert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27)/t18-/m1/s1
InChIKeySYPCJXFMCQIAMM-GOSISDBHSA-N
MW396.47 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate

tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate (PubChem CID 59553940) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
PubChem CID59553940
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Nametert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27)/t18-/m1/s1
InChIKeySYPCJXFMCQIAMM-GOSISDBHSA-N
XLogP4.81
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate (CID 59553940) is tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
The InChIKey is SYPCJXFMCQIAMM-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-22(2,3)29-21(28)24-18(14-9-15-7-5-4-6-8-15)20-25-19(26-27-20)16-10-12-17(23)13-11-16/h4-8,10-13,18H,9,14H2,1-3H3,(H,24,28)(H,25,26,27)/t18-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate?
tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate has a molecular weight of 396.47 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-3-phenylpropyl]carbamate is sourced from PubChem (CID 59553940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).