4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide

C24H31ClN6O2 — CID 175499245

IUPAC4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide
SMILESCOC1(NC(=O)N2CCC(C(C)(C)C)CC2)C=CC(c2ccccc2)=C(c2nn[nH]n2)C1Cl
InChIInChI=1S/C24H31ClN6O2/c1-23(2,3)17-11-14-31(15-12-17)22(32)26-24(33-4)13-10-18(16-8-6-5-7-9-16)19(20(24)25)21-27-29-30-28-21/h5-10,13,17,20H,11-12,14-15H2,1-4H3,(H,26,32)(H,27,28,29,30)
InChIKeyXLUIPSQKXASSIN-UHFFFAOYSA-N
MW471.01 g/mol
LogP4.10
Rot. Bonds4

About 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide

4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide (PubChem CID 175499245) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide
PubChem CID175499245
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide
SMILESCOC1(NC(=O)N2CCC(C(C)(C)C)CC2)C=CC(c2ccccc2)=C(c2nn[nH]n2)C1Cl
InChIInChI=1S/C24H31ClN6O2/c1-23(2,3)17-11-14-31(15-12-17)22(32)26-24(33-4)13-10-18(16-8-6-5-7-9-16)19(20(24)25)21-27-29-30-28-21/h5-10,13,17,20H,11-12,14-15H2,1-4H3,(H,26,32)(H,27,28,29,30)
InChIKeyXLUIPSQKXASSIN-UHFFFAOYSA-N
XLogP4.10
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 170434075
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3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide (CID 175499245) is 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide is COC1(NC(=O)N2CCC(C(C)(C)C)CC2)C=CC(c2ccccc2)=C(c2nn[nH]n2)C1Cl.
What is the InChIKey of 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide?
The InChIKey is XLUIPSQKXASSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-23(2,3)17-11-14-31(15-12-17)22(32)26-24(33-4)13-10-18(16-8-6-5-7-9-16)19(20(24)25)21-27-29-30-28-21/h5-10,13,17,20H,11-12,14-15H2,1-4H3,(H,26,32)(H,27,28,29,30).
What are the key properties of 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide?
4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide has a molecular weight of 471.01 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-chloro-1-methoxy-4-phenyl-5-(2H-tetrazol-5-yl)cyclohexa-2,4-dien-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 175499245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).