[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate

C43H50F3N3O8 — CID 123501342

IUPAC[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(C(O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C43H50F3N3O8/c1-6-7-8-9-10-23-55-34-19-15-31(16-20-34)41(53)56-36-22-18-33(47-26-36)27-49(28-38(50)57-42(2,3)4)40(52)30-13-11-29(12-14-30)39(51)48-25-32-17-21-35(54-5)24-37(32)43(44,45)46/h11-22,24,26,39,48,51H,6-10,23,25,27-28H2,1-5H3
InChIKeyANBIKGOSDGPIOI-UHFFFAOYSA-N
MW793.88 g/mol
LogP8.44
Rot. Bonds19

About [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate

[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate (PubChem CID 123501342) has the molecular formula C43H50F3N3O8 and a molecular weight of 793.88 g/mol. Its IUPAC name is [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate
PubChem CID123501342
Molecular FormulaC43H50F3N3O8
Molecular Weight793.88 g/mol
Exact Mass793.36
IUPAC Name[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(C(O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1
InChIInChI=1S/C43H50F3N3O8/c1-6-7-8-9-10-23-55-34-19-15-31(16-20-34)41(53)56-36-22-18-33(47-26-36)27-49(28-38(50)57-42(2,3)4)40(52)30-13-11-29(12-14-30)39(51)48-25-32-17-21-35(54-5)24-37(32)43(44,45)46/h11-22,24,26,39,48,51H,6-10,23,25,27-28H2,1-5H3
InChIKeyANBIKGOSDGPIOI-UHFFFAOYSA-N
XLogP8.44
TPSA136.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.88
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate with MolForge

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Related Compounds

tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate;[4-[[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 157218190
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[5-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-2-carbonyl]amino]acetic acid
CID 89284890
2-[[2-fluoro-4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid
CID 89284928
2-[[4-(4-heptoxybenzoyl)oxy-3-methoxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284817
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]-2-propan-2-yloxybenzoyl]amino]acetic acid
CID 89284933
4-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]benzoic acid
CID 89284777
tert-butyl 2-[(4-iodophenyl)methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetate
CID 71111625
[4-[[[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]phenyl] 4-heptoxybenzoate
CID 130210156
2-[[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]-[[4-[4-(2-methylpropoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 89284859
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[2-methoxy-4-(trifluoromethoxy)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89284779
2-[[2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-(4-methoxybenzoyl)amino]acetyl]amino]acetic acid
CID 71488904
2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[(4-methoxyphenoxy)carbonylamino]benzoyl]amino]acetic acid
CID 89285069

Frequently Asked Questions

What is the IUPAC name of [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate?
The IUPAC name of [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate (CID 123501342) is [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate.
What is the SMILES notation for [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate?
The canonical SMILES for [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)OC(C)(C)C)C(=O)c3ccc(C(O)NCc4ccc(OC)cc4C(F)(F)F)cc3)nc2)cc1.
What is the InChIKey of [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate?
The InChIKey is ANBIKGOSDGPIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N3O8/c1-6-7-8-9-10-23-55-34-19-15-31(16-20-34)41(53)56-36-22-18-33(47-26-36)27-49(28-38(50)57-42(2,3)4)40(52)30-13-11-29(12-14-30)39(51)48-25-32-17-21-35(54-5)24-37(32)43(44,45)46/h11-22,24,26,39,48,51H,6-10,23,25,27-28H2,1-5H3.
What are the key properties of [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate?
[6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate has a molecular weight of 793.88 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[4-[hydroxy-[[4-methoxy-2-(trifluoromethyl)phenyl]methylamino]methyl]benzoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-3-pyridinyl] 4-heptoxybenzoate is sourced from PubChem (CID 123501342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).