(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine

C26H27F2N5 — CID 25413953

IUPAC(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C26H27F2N5/c1-26(2,3)33-25(29-30-31-33)24(21-11-15-23(28)16-12-21)32(17-19-7-5-4-6-8-19)18-20-9-13-22(27)14-10-20/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1
InChIKeyLUVZBTBHTFNBHG-DEOSSOPVSA-N
MW447.53 g/mol
LogP5.50
Rot. Bonds7

About (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine

(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine (PubChem CID 25413953) has the molecular formula C26H27F2N5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
PubChem CID25413953
Molecular FormulaC26H27F2N5
Molecular Weight447.53 g/mol
Exact Mass447.22
IUPAC Name(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
SMILESCC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C26H27F2N5/c1-26(2,3)33-25(29-30-31-33)24(21-11-15-23(28)16-12-21)32(17-19-7-5-4-6-8-19)18-20-9-13-22(27)14-10-20/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1
InChIKeyLUVZBTBHTFNBHG-DEOSSOPVSA-N
XLogP5.50
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine with MolForge

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Related Compounds

N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(4-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 3193721
3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28503251
3-[[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149983
1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 171700106
3-[(S)-[benzyl-[(4-propan-2-ylphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 28606307
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-thiophen-2-ylmethanamine
CID 1438997
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3150378
3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606867
(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 1438756
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3150205
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074240

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine?
The IUPAC name of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine (CID 25413953) is (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine?
The canonical SMILES for (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine is CC(C)(C)n1nnnc1[C@H](c1ccc(F)cc1)N(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine?
The InChIKey is LUVZBTBHTFNBHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27F2N5/c1-26(2,3)33-25(29-30-31-33)24(21-11-15-23(28)16-12-21)32(17-19-7-5-4-6-8-19)18-20-9-13-22(27)14-10-20/h4-16,24H,17-18H2,1-3H3/t24-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine?
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine has a molecular weight of 447.53 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 25413953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).