4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide

C44H46N6O3 — CID 175499289

IUPAC4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)N3CCC(C(C)(C)C)CC3)c(OC)c2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C44H46N6O3/c1-43(2,3)32-27-29-49(30-28-32)42(51)45-38-26-25-37(31-21-23-36(52-4)24-22-31)39(40(38)53-5)41-46-48-50(47-41)44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-26,32H,27-30H2,1-5H3,(H,45,51)
InChIKeyJTEXBRSVFJZJOH-UHFFFAOYSA-N
MW706.89 g/mol
LogP9.15
Rot. Bonds9

About 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide

4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide (PubChem CID 175499289) has the molecular formula C44H46N6O3 and a molecular weight of 706.89 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide
PubChem CID175499289
Molecular FormulaC44H46N6O3
Molecular Weight706.89 g/mol
Exact Mass706.36
IUPAC Name4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)N3CCC(C(C)(C)C)CC3)c(OC)c2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C44H46N6O3/c1-43(2,3)32-27-29-49(30-28-32)42(51)45-38-26-25-37(31-21-23-36(52-4)24-22-31)39(40(38)53-5)41-46-48-50(47-41)44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-26,32H,27-30H2,1-5H3,(H,45,51)
InChIKeyJTEXBRSVFJZJOH-UHFFFAOYSA-N
XLogP9.15
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 59.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[2-(4-methoxyphenyl)phenyl]piperidine-1-carboxamide
CID 72900546
4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
CID 170563770
N-(2,4-dimethoxyphenyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 71992851
1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
CID 57046690
1-[(2-methoxy-4-phenoxyphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087465
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
N-(2-fluorophenyl)-4-[(4-methoxybenzoyl)amino]piperidine-1-carboxamide
CID 3218434
1-[7-(4-methoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-3-phenylurea
CID 122639252
[1-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2-propyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
CID 57022245
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
N-[[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]methyl]acetamide
CID 57206414
benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate
CID 118256789

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide (CID 175499289) is 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide is COc1ccc(-c2ccc(NC(=O)N3CCC(C(C)(C)C)CC3)c(OC)c2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is JTEXBRSVFJZJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O3/c1-43(2,3)32-27-29-49(30-28-32)42(51)45-38-26-25-37(31-21-23-36(52-4)24-22-31)39(40(38)53-5)41-46-48-50(47-41)44(33-15-9-6-10-16-33,34-17-11-7-12-18-34)35-19-13-8-14-20-35/h6-26,32H,27-30H2,1-5H3,(H,45,51).
What are the key properties of 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide?
4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 706.89 g/mol, XLogP of 9.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methoxy-4-(4-methoxyphenyl)-3-(2-trityltetrazol-5-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 175499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).