(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate

C33H26F5N7O4 — CID 18346946

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C33H26F5N7O4/c1-33(2,3)20-11-13-22(14-12-20)45(16-17-7-9-18(10-8-17)29(46)40-31-41-43-44-42-31)32(48)39-21-6-4-5-19(15-21)30(47)49-28-26(37)24(35)23(34)25(36)27(28)38/h4-15H,16H2,1-3H3,(H,39,48)(H2,40,41,42,43,44,46)
InChIKeyMVGMRFYHGMDXNR-UHFFFAOYSA-N
MW679.61 g/mol
LogP6.90
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate

(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate (PubChem CID 18346946) has the molecular formula C33H26F5N7O4 and a molecular weight of 679.61 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
PubChem CID18346946
Molecular FormulaC33H26F5N7O4
Molecular Weight679.61 g/mol
Exact Mass679.20
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1
InChIInChI=1S/C33H26F5N7O4/c1-33(2,3)20-11-13-22(14-12-20)45(16-17-7-9-18(10-8-17)29(46)40-31-41-43-44-42-31)32(48)39-21-6-4-5-19(15-21)30(47)49-28-26(37)24(35)23(34)25(36)27(28)38/h4-15H,16H2,1-3H3,(H,39,48)(H2,40,41,42,43,44,46)
InChIKeyMVGMRFYHGMDXNR-UHFFFAOYSA-N
XLogP6.90
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.61
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
4-[[4-tert-butyl-N-[(3-phenylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549831
4-[[4-cyclohexyl-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550001
4-[[N-[(3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549809
4-[[4-cyclohexyl-N-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550013
4-[[4-cyclohexyl-N-[[3-(cyclopropylmethylsulfonyl)phenyl]carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549976
4-[(4-tert-butylanilino)methyl]-N-(2H-tetrazol-5-yl)benzamide;hydrochloride
CID 22501762
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549801
4-[[N-[[3,5-bis(methylsulfonyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 22501846
4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23550051
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
3-chloro-N-(4-cyclohexylphenyl)-N-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]benzamide
CID 59117033

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate (CID 18346946) is (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cccc(C(=O)Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate?
The InChIKey is MVGMRFYHGMDXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F5N7O4/c1-33(2,3)20-11-13-22(14-12-20)45(16-17-7-9-18(10-8-17)29(46)40-31-41-43-44-42-31)32(48)39-21-6-4-5-19(15-21)30(47)49-28-26(37)24(35)23(34)25(36)27(28)38/h4-15H,16H2,1-3H3,(H,39,48)(H2,40,41,42,43,44,46).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate?
(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate has a molecular weight of 679.61 g/mol, XLogP of 6.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 18346946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).