benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

C42H49F3N4O2 — CID 142376460

IUPACbenzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(=O)OCc3ccccc3)ccc2C)C1
InChIInChI=1S/C42H49F3N4O2/c1-7-29-21-31-15-12-16-36(42(43,44)45)35(31)25-48(23-29)24-33-22-32(18-17-27(33)3)38(34-19-20-37-39(28(34)4)46-47-49(37)8-2)41(5,6)40(50)51-26-30-13-10-9-11-14-30/h9-20,22,29,38,46-47H,7-8,21,23-26H2,1-6H3/t29-,38-/m0/s1
InChIKeyASIQEPLMPMPNAH-HTOJEEBVSA-N
MW698.87 g/mol
LogP9.48
Rot. Bonds10

About benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate

benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (PubChem CID 142376460) has the molecular formula C42H49F3N4O2 and a molecular weight of 698.87 g/mol. Its IUPAC name is benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
PubChem CID142376460
Molecular FormulaC42H49F3N4O2
Molecular Weight698.87 g/mol
Exact Mass698.38
IUPAC Namebenzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
SMILESCC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(=O)OCc3ccccc3)ccc2C)C1
InChIInChI=1S/C42H49F3N4O2/c1-7-29-21-31-15-12-16-36(42(43,44)45)35(31)25-48(23-29)24-33-22-32(18-17-27(33)3)38(34-19-20-37-39(28(34)4)46-47-49(37)8-2)41(5,6)40(50)51-26-30-13-10-9-11-14-30/h9-20,22,29,38,46-47H,7-8,21,23-26H2,1-6H3/t29-,38-/m0/s1
InChIKeyASIQEPLMPMPNAH-HTOJEEBVSA-N
XLogP9.48
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 59.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The IUPAC name of benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate (CID 142376460) is benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The canonical SMILES for benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is CC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(=O)OCc3ccccc3)ccc2C)C1.
What is the InChIKey of benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?
The InChIKey is ASIQEPLMPMPNAH-HTOJEEBVSA-N. The full InChI is InChI=1S/C42H49F3N4O2/c1-7-29-21-31-15-12-16-36(42(43,44)45)35(31)25-48(23-29)24-33-22-32(18-17-27(33)3)38(34-19-20-37-39(28(34)4)46-47-49(37)8-2)41(5,6)40(50)51-26-30-13-10-9-11-14-30/h9-20,22,29,38,46-47H,7-8,21,23-26H2,1-6H3/t29-,38-/m0/s1.
What are the key properties of benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate?
benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate has a molecular weight of 698.87 g/mol, XLogP of 9.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(1-ethyl-4-methyl-2,3-dihydrobenzotriazol-5-yl)-3-[3-[[(4S)-4-ethyl-9-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 142376460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).