1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride

C23H30ClFN6O — CID 171700106

IUPAC1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
SMILESCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1cccnc1)CC1CCCO1.Cl
InChIInChI=1S/C23H29FN6O.ClH/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17;/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3;1H
InChIKeyFBUBXOHWVAYUMT-UHFFFAOYSA-N
MW460.99 g/mol
LogP4.15
Rot. Bonds7

About 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride

1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride (PubChem CID 171700106) has the molecular formula C23H30ClFN6O and a molecular weight of 460.99 g/mol. Its IUPAC name is 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
PubChem CID171700106
Molecular FormulaC23H30ClFN6O
Molecular Weight460.99 g/mol
Exact Mass460.22
IUPAC Name1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
SMILESCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1cccnc1)CC1CCCO1.Cl
InChIInChI=1S/C23H29FN6O.ClH/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17;/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3;1H
InChIKeyFBUBXOHWVAYUMT-UHFFFAOYSA-N
XLogP4.15
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(S)-(1-tert-butyltetrazol-5-yl)-(4-fluorophenyl)methyl]-[[(2S)-oxolan-2-yl]methyl]-(pyridin-3-ylmethyl)azanium
CID 7141020
(1R)-1-(1-cyclopentyltetrazol-5-yl)-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 124764092
(1S)-1-(1-tert-butyltetrazol-5-yl)-N-[(4-chlorophenyl)methyl]-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124764168
(1S)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]methanamine
CID 25413953
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 40587037
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608281
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 124900277
3-[(S)-(1-tert-butyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074229
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 28503334
3-[(R)-(1-tert-butyltetrazol-5-yl)-[(4-chlorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124898135
3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1074231
3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 1074323

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The IUPAC name of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride (CID 171700106) is 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride.
What is the SMILES notation for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The canonical SMILES for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride is CC(C)(C)n1nnnc1C(c1ccc(F)cc1)N(Cc1cccnc1)CC1CCCO1.Cl.
What is the InChIKey of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
The InChIKey is FBUBXOHWVAYUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O.ClH/c1-23(2,3)30-22(26-27-28-30)21(18-8-10-19(24)11-9-18)29(16-20-7-5-13-31-20)15-17-6-4-12-25-14-17;/h4,6,8-12,14,20-21H,5,7,13,15-16H2,1-3H3;1H.
What are the key properties of 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride?
1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride has a molecular weight of 460.99 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride is sourced from PubChem (CID 171700106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).