(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-dimethylpropanamide

C35H44F3N5O — CID 166852482

IUPAC(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-dimethylpropanamide
SMILESCC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C35H44F3N5O/c1-7-23-16-24-10-9-11-29(35(36,37)38)28(24)20-42(18-23)19-26-17-25(13-12-21(26)3)31(34(5,6)33(39)44)27-14-15-30-32(22(27)4)40-41-43(30)8-2/h9-15,17,23,31,40-41H,7-8,16,18-20H2,1-6H3,(H2,39,44)/t23-,31-/m0/s1
InChIKeyDZOFIBFODYAGSO-FWUCURJTSA-N
MW607.77 g/mol
LogP7.22
Rot. Bonds8

About (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-dimethylpropanamide

(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-dimethylpropanamide (PubChem CID 166852482) has the molecular formula C35H44F3N5O and a molecular weight of 607.77 g/mol. Its IUPAC name is (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-dimethylpropanamide.

Molecular Properties

Compound Name(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-dimethylpropanamide
PubChem CID166852482
Molecular FormulaC35H44F3N5O
Molecular Weight607.77 g/mol
Exact Mass607.35
IUPAC Name(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-dimethylpropanamide
SMILESCC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(N)=O)ccc2C)C1
InChIInChI=1S/C35H44F3N5O/c1-7-23-16-24-10-9-11-29(35(36,37)38)28(24)20-42(18-23)19-26-17-25(13-12-21(26)3)31(34(5,6)33(39)44)27-14-15-30-32(22(27)4)40-41-43(30)8-2/h9-15,17,23,31,40-41H,7-8,16,18-20H2,1-6H3,(H2,39,44)/t23-,31-/m0/s1
InChIKeyDZOFIBFODYAGSO-FWUCURJTSA-N
XLogP7.22
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.77
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-dimethylpropanamide?
The IUPAC name of (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-dimethylpropanamide (CID 166852482) is (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-dimethylpropanamide.
What is the SMILES notation for (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-dimethylpropanamide?
The canonical SMILES for (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-dimethylpropanamide is CC[C@H]1Cc2cccc(C(F)(F)F)c2CN(Cc2cc([C@@H](c3ccc4c(c3C)NNN4CC)C(C)(C)C(N)=O)ccc2C)C1.
What is the InChIKey of (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-dimethylpropanamide?
The InChIKey is DZOFIBFODYAGSO-FWUCURJTSA-N. The full InChI is InChI=1S/C35H44F3N5O/c1-7-23-16-24-10-9-11-29(35(36,37)38)28(24)20-42(18-23)19-26-17-25(13-12-21(26)3)31(34(5,6)33(39)44)27-14-15-30-32(22(27)4)40-41-43(30)8-2/h9-15,17,23,31,40-41H,7-8,16,18-20H2,1-6H3,(H2,39,44)/t23-,31-/m0/s1.
What are the key properties of (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-dimethylpropanamide?
(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-dimethylpropanamide has a molecular weight of 607.77 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-dimethylpropanamide is sourced from PubChem (CID 166852482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).