tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate

C45H58FN5O4 — CID 21023785

IUPACtert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C45H58FN5O4/c1-44(2,3)55-43(53)49-40(29-35-16-22-41(23-17-35)54-30-36-10-6-4-7-11-36)21-18-37(28-34-14-19-39(46)20-15-34)42(52)50-26-24-45(25-27-50,31-51-33-47-32-48-51)38-12-8-5-9-13-38/h4,6-7,10-11,14-17,19-20,22-23,32-33,37-38,40H,5,8-9,12-13,18,21,24-31H2,1-3H3,(H,49,53)
InChIKeyZBFCDZDRSJRNQN-UHFFFAOYSA-N
MW751.99 g/mol
LogP8.96
Rot. Bonds15

About tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate

tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate (PubChem CID 21023785) has the molecular formula C45H58FN5O4 and a molecular weight of 751.99 g/mol. Its IUPAC name is tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate
PubChem CID21023785
Molecular FormulaC45H58FN5O4
Molecular Weight751.99 g/mol
Exact Mass751.45
IUPAC Nametert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C45H58FN5O4/c1-44(2,3)55-43(53)49-40(29-35-16-22-41(23-17-35)54-30-36-10-6-4-7-11-36)21-18-37(28-34-14-19-39(46)20-15-34)42(52)50-26-24-45(25-27-50,31-51-33-47-32-48-51)38-12-8-5-9-13-38/h4,6-7,10-11,14-17,19-20,22-23,32-33,37-38,40H,5,8-9,12-13,18,21,24-31H2,1-3H3,(H,49,53)
InChIKeyZBFCDZDRSJRNQN-UHFFFAOYSA-N
XLogP8.96
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.99
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate (CID 21023785) is tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate?
The InChIKey is ZBFCDZDRSJRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58FN5O4/c1-44(2,3)55-43(53)49-40(29-35-16-22-41(23-17-35)54-30-36-10-6-4-7-11-36)21-18-37(28-34-14-19-39(46)20-15-34)42(52)50-26-24-45(25-27-50,31-51-33-47-32-48-51)38-12-8-5-9-13-38/h4,6-7,10-11,14-17,19-20,22-23,32-33,37-38,40H,5,8-9,12-13,18,21,24-31H2,1-3H3,(H,49,53).
What are the key properties of tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate?
tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate has a molecular weight of 751.99 g/mol, XLogP of 8.96, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-6-oxo-1-(4-phenylmethoxyphenyl)hexan-2-yl]carbamate is sourced from PubChem (CID 21023785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).