N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

C26H25FN6O — CID 162653225

IUPACN-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(F)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25FN6O/c1-3-4-15-33(26-28-23-7-5-6-8-24(23)34-26)17(2)18-9-11-19(12-10-18)21-14-13-20(27)16-22(21)25-29-31-32-30-25/h5-14,16-17H,3-4,15H2,1-2H3,(H,29,30,31,32)/t17-/m1/s1
InChIKeyVFTOAOWERMFQHX-QGZVFWFLSA-N
MW456.53 g/mol
LogP6.18
Rot. Bonds8

About N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine

N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (PubChem CID 162653225) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
PubChem CID162653225
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC NameN-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine
SMILESCCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(F)cc2-c2nn[nH]n2)cc1
InChIInChI=1S/C26H25FN6O/c1-3-4-15-33(26-28-23-7-5-6-8-24(23)34-26)17(2)18-9-11-19(12-10-18)21-14-13-20(27)16-22(21)25-29-31-32-30-25/h5-14,16-17H,3-4,15H2,1-2H3,(H,29,30,31,32)/t17-/m1/s1
InChIKeyVFTOAOWERMFQHX-QGZVFWFLSA-N
XLogP6.18
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine (CID 162653225) is N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(F)cc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is VFTOAOWERMFQHX-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-3-4-15-33(26-28-23-7-5-6-8-24(23)34-26)17(2)18-9-11-19(12-10-18)21-14-13-20(27)16-22(21)25-29-31-32-30-25/h5-14,16-17H,3-4,15H2,1-2H3,(H,29,30,31,32)/t17-/m1/s1.
What are the key properties of N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine?
N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 456.53 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(1R)-1-[4-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 162653225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).