tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C42H53F3N10O5 — CID 123151302

IUPACtert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C42H53F3N10O5/c1-6-55(7-2)23-22-46-38(57)33-21-20-32(35(49-33)42(43,44)45)28-12-8-26(9-13-28)24-34(39(58)48-31-18-16-29(17-19-31)36-51-53-54-52-36)50-37(56)30-14-10-27(11-15-30)25-47-40(59)60-41(3,4)5/h8-9,12-13,16-21,27,30,34H,6-7,10-11,14-15,22-25H2,1-5H3,(H,46,57)(H,47,59)(H,48,58)(H,50,56)(H,51,52,53,54)
InChIKeyJGRRYOLPVMLIAF-UHFFFAOYSA-N
MW834.94 g/mol
LogP6.02
Rot. Bonds16

About tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 123151302) has the molecular formula C42H53F3N10O5 and a molecular weight of 834.94 g/mol. Its IUPAC name is tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID123151302
Molecular FormulaC42H53F3N10O5
Molecular Weight834.94 g/mol
Exact Mass834.42
IUPAC Nametert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCCN(CC)CCNC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C42H53F3N10O5/c1-6-55(7-2)23-22-46-38(57)33-21-20-32(35(49-33)42(43,44)45)28-12-8-26(9-13-28)24-34(39(58)48-31-18-16-29(17-19-31)36-51-53-54-52-36)50-37(56)30-14-10-27(11-15-30)25-47-40(59)60-41(3,4)5/h8-9,12-13,16-21,27,30,34H,6-7,10-11,14-15,22-25H2,1-5H3,(H,46,57)(H,47,59)(H,48,58)(H,50,56)(H,51,52,53,54)
InChIKeyJGRRYOLPVMLIAF-UHFFFAOYSA-N
XLogP6.02
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.94
LogP ≤ 56.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 123151302) is tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CCN(CC)CCNC(=O)c1ccc(-c2ccc(CC(NC(=O)C3CCC(CNC(=O)OC(C)(C)C)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)cc2)c(C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is JGRRYOLPVMLIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F3N10O5/c1-6-55(7-2)23-22-46-38(57)33-21-20-32(35(49-33)42(43,44)45)28-12-8-26(9-13-28)24-34(39(58)48-31-18-16-29(17-19-31)36-51-53-54-52-36)50-37(56)30-14-10-27(11-15-30)25-47-40(59)60-41(3,4)5/h8-9,12-13,16-21,27,30,34H,6-7,10-11,14-15,22-25H2,1-5H3,(H,46,57)(H,47,59)(H,48,58)(H,50,56)(H,51,52,53,54).
What are the key properties of tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 834.94 g/mol, XLogP of 6.02, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[3-[4-[6-[2-(diethylamino)ethylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 123151302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).