tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate

C32H38ClN3O3 — CID 87790030

IUPACtert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(CCc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1
InChIInChI=1S/C32H38ClN3O3/c1-32(2,3)39-31(38)34-22-24-14-16-26(17-15-24)30(37)36(19-18-23-10-6-4-7-11-23)29-21-27(20-28(33)35-29)25-12-8-5-9-13-25/h4-13,20-21,24,26H,14-19,22H2,1-3H3,(H,34,38)
InChIKeySJJHIXUVITXCCP-UHFFFAOYSA-N
MW548.13 g/mol
LogP7.31
Rot. Bonds8

About tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 87790030) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID87790030
Molecular FormulaC32H38ClN3O3
Molecular Weight548.13 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N(CCc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1
InChIInChI=1S/C32H38ClN3O3/c1-32(2,3)39-31(38)34-22-24-14-16-26(17-15-24)30(37)36(19-18-23-10-6-4-7-11-23)29-21-27(20-28(33)35-29)25-12-8-5-9-13-25/h4-13,20-21,24,26H,14-19,22H2,1-3H3,(H,34,38)
InChIKeySJJHIXUVITXCCP-UHFFFAOYSA-N
XLogP7.31
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.13
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate (CID 87790030) is tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N(CCc2ccccc2)c2cc(-c3ccccc3)cc(Cl)n2)CC1.
What is the InChIKey of tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is SJJHIXUVITXCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O3/c1-32(2,3)39-31(38)34-22-24-14-16-26(17-15-24)30(37)36(19-18-23-10-6-4-7-11-23)29-21-27(20-28(33)35-29)25-12-8-5-9-13-25/h4-13,20-21,24,26H,14-19,22H2,1-3H3,(H,34,38).
What are the key properties of tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 548.13 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(6-chloro-4-phenyl-2-pyridinyl)-(2-phenylethyl)carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 87790030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).