tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate

C38H34FN5O2 — CID 168965324

IUPACtert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C38H34FN5O2/c1-37(2,3)46-36(45)41-25-28-24-40-34(27-19-21-32(39)22-20-27)23-33(28)35-42-26-44(43-35)38(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-24,26H,25H2,1-3H3,(H,41,45)
InChIKeySXVUBHBKZNEAEV-UHFFFAOYSA-N
MW611.72 g/mol
LogP8.01
Rot. Bonds8

About tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate (PubChem CID 168965324) has the molecular formula C38H34FN5O2 and a molecular weight of 611.72 g/mol. Its IUPAC name is tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate
PubChem CID168965324
Molecular FormulaC38H34FN5O2
Molecular Weight611.72 g/mol
Exact Mass611.27
IUPAC Nametert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C38H34FN5O2/c1-37(2,3)46-36(45)41-25-28-24-40-34(27-19-21-32(39)22-20-27)23-33(28)35-42-26-44(43-35)38(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-24,26H,25H2,1-3H3,(H,41,45)
InChIKeySXVUBHBKZNEAEV-UHFFFAOYSA-N
XLogP8.01
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-(4-fluorophenyl)-4-pyrrolidin-1-yl-3-pyridinyl]methyl]carbamate
CID 168964865
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tert-butyl N-[[5-(fluoromethyl)-2-[2-(fluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
CID 122534133
tert-butyl N-[[2-[5-[(2,4-difluorophenyl)methylcarbamoyl]-3-pyridinyl]phenyl]methyl]carbamate
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tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[(6-anilino-4-methyl-3-pyridinyl)methyl]carbamate
CID 102545371
tert-butyl N-[(3-fluoro-5-phenylphenyl)methyl]carbamate
CID 151221756
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
3-[[3-[5-(acetamidomethyl)-2-(4-fluorophenyl)-4-pyridinyl]pyrazol-1-yl]methyl]-N-methylbenzamide
CID 169043645
tert-butyl N-[[4-[3-[(4-fluorophenyl)methyl]-4-oxophthalazin-1-yl]phenyl]methyl]carbamate
CID 157040236
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate (CID 168965324) is tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cnc(-c2ccc(F)cc2)cc1-c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate?
The InChIKey is SXVUBHBKZNEAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34FN5O2/c1-37(2,3)46-36(45)41-25-28-24-40-34(27-19-21-32(39)22-20-27)23-33(28)35-42-26-44(43-35)38(29-13-7-4-8-14-29,30-15-9-5-10-16-30)31-17-11-6-12-18-31/h4-24,26H,25H2,1-3H3,(H,41,45).
What are the key properties of tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate has a molecular weight of 611.72 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(4-fluorophenyl)-4-(1-trityl-1,2,4-triazol-3-yl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 168965324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).