4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

C42H45N5O2 — CID 170563770

IUPAC4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)Nc2ccc(C3=CCOCC3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)CC1
InChIInChI=1S/C42H45N5O2/c1-41(2,3)32-21-19-31(20-22-32)40(48)43-36-23-24-37(30-25-27-49-28-26-30)38(29-36)39-44-46-47(45-39)42(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-25,29,31-32H,19-22,26-28H2,1-3H3,(H,43,48)
InChIKeyMCMHBWVGRUEZFP-UHFFFAOYSA-N
MW651.86 g/mol
LogP8.77
Rot. Bonds8

About 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide

4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 170563770) has the molecular formula C42H45N5O2 and a molecular weight of 651.86 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID170563770
Molecular FormulaC42H45N5O2
Molecular Weight651.86 g/mol
Exact Mass651.36
IUPAC Name4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)Nc2ccc(C3=CCOCC3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)CC1
InChIInChI=1S/C42H45N5O2/c1-41(2,3)32-21-19-31(20-22-32)40(48)43-36-23-24-37(30-25-27-49-28-26-30)38(29-36)39-44-46-47(45-39)42(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-25,29,31-32H,19-22,26-28H2,1-3H3,(H,43,48)
InChIKeyMCMHBWVGRUEZFP-UHFFFAOYSA-N
XLogP8.77
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.86
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide (CID 170563770) is 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)Nc2ccc(C3=CCOCC3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)CC1.
What is the InChIKey of 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is MCMHBWVGRUEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O2/c1-41(2,3)32-21-19-31(20-22-32)40(48)43-36-23-24-37(30-25-27-49-28-26-30)38(29-36)39-44-46-47(45-39)42(33-13-7-4-8-14-33,34-15-9-5-10-16-34)35-17-11-6-12-18-35/h4-18,23-25,29,31-32H,19-22,26-28H2,1-3H3,(H,43,48).
What are the key properties of 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 651.86 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-(3,6-dihydro-2H-pyran-4-yl)-3-(2-trityltetrazol-5-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 170563770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).