N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine

C25H26F3N5O — CID 3229320

IUPACN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C25H26F3N5O/c1-24(2,3)33-23(29-30-31-33)22(19-11-13-20(14-12-19)25(26,27)28)32(17-21-10-7-15-34-21)16-18-8-5-4-6-9-18/h4-15,22H,16-17H2,1-3H3
InChIKeyGJCKFQOJOGUGHY-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.83
Rot. Bonds7

About N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 3229320) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID3229320
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC NameN-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1
InChIInChI=1S/C25H26F3N5O/c1-24(2,3)33-23(29-30-31-33)22(19-11-13-20(14-12-19)25(26,27)28)32(17-21-10-7-15-34-21)16-18-8-5-4-6-9-18/h4-15,22H,16-17H2,1-3H3
InChIKeyGJCKFQOJOGUGHY-UHFFFAOYSA-N
XLogP5.83
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine (CID 3229320) is N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine is CC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccco1.
What is the InChIKey of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is GJCKFQOJOGUGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-24(2,3)33-23(29-30-31-33)22(19-11-13-20(14-12-19)25(26,27)28)32(17-21-10-7-15-34-21)16-18-8-5-4-6-9-18/h4-15,22H,16-17H2,1-3H3.
What are the key properties of N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine?
N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 469.51 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 3229320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).