benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate

C40H37F3N2O5 — CID 166729068

IUPACbenzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(CCC2CN(C(=O)OCc3ccccc3)C2)C(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=1S/C40H37F3N2O5/c1-48-34-17-13-32(37(22-34)49-2)25-44(20-19-28-23-45(24-28)39(47)50-26-27-7-4-3-5-8-27)38(46)31-14-18-36-30(21-31)9-6-10-35(36)29-11-15-33(16-12-29)40(41,42)43/h3-18,21-22,28H,19-20,23-26H2,1-2H3
InChIKeyYTYUJHQBTJCEAM-UHFFFAOYSA-N
MW682.74 g/mol
LogP8.84
Rot. Bonds11

About benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate

benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate (PubChem CID 166729068) has the molecular formula C40H37F3N2O5 and a molecular weight of 682.74 g/mol. Its IUPAC name is benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate
PubChem CID166729068
Molecular FormulaC40H37F3N2O5
Molecular Weight682.74 g/mol
Exact Mass682.27
IUPAC Namebenzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate
SMILESCOc1ccc(CN(CCC2CN(C(=O)OCc3ccccc3)C2)C(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1
InChIInChI=1S/C40H37F3N2O5/c1-48-34-17-13-32(37(22-34)49-2)25-44(20-19-28-23-45(24-28)39(47)50-26-27-7-4-3-5-8-27)38(46)31-14-18-36-30(21-31)9-6-10-35(36)29-11-15-33(16-12-29)40(41,42)43/h3-18,21-22,28H,19-20,23-26H2,1-2H3
InChIKeyYTYUJHQBTJCEAM-UHFFFAOYSA-N
XLogP8.84
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate (CID 166729068) is benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate is COc1ccc(CN(CCC2CN(C(=O)OCc3ccccc3)C2)C(=O)c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c(OC)c1.
What is the InChIKey of benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate?
The InChIKey is YTYUJHQBTJCEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N2O5/c1-48-34-17-13-32(37(22-34)49-2)25-44(20-19-28-23-45(24-28)39(47)50-26-27-7-4-3-5-8-27)38(46)31-14-18-36-30(21-31)9-6-10-35(36)29-11-15-33(16-12-29)40(41,42)43/h3-18,21-22,28H,19-20,23-26H2,1-2H3.
What are the key properties of benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate?
benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate has a molecular weight of 682.74 g/mol, XLogP of 8.84, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[(2,4-dimethoxyphenyl)methyl-[5-[4-(trifluoromethyl)phenyl]naphthalene-2-carbonyl]amino]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 166729068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).