(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

C22H22F6N6 — CID 150757822

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1ccc2c(c1C)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C22H22F6N6/c1-12-5-6-17-18(4-3-7-29-19(17)13(12)2)34(20-30-32-33-31-20)11-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h5-6,8-10,18,29H,3-4,7,11H2,1-2H3,(H,30,31,32,33)/t18-/m0/s1
InChIKeyJXFLFTMUHUQFDI-SFHVURJKSA-N
MW484.45 g/mol
LogP5.81
Rot. Bonds4

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (PubChem CID 150757822) has the molecular formula C22H22F6N6 and a molecular weight of 484.45 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
PubChem CID150757822
Molecular FormulaC22H22F6N6
Molecular Weight484.45 g/mol
Exact Mass484.18
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
SMILESCc1ccc2c(c1C)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1
InChIInChI=1S/C22H22F6N6/c1-12-5-6-17-18(4-3-7-29-19(17)13(12)2)34(20-30-32-33-31-20)11-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h5-6,8-10,18,29H,3-4,7,11H2,1-2H3,(H,30,31,32,33)/t18-/m0/s1
InChIKeyJXFLFTMUHUQFDI-SFHVURJKSA-N
XLogP5.81
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-bromo-N-[[3-(chloromethyl)-5-(trifluoromethyl)phenyl]methyl]-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 143161389
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][1]benzazepin-5-amine
CID 59432294
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-methyl-N-phenyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 150694846
(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-8,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 154071561
tert-butyl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 87393682
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599558
propan-2-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-2,6-dimethyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 59830539
2-methylpentan-3-yl (5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2H-tetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 87393780
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 86615665
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine;hydrochloride
CID 87393733
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7,9-dimethyl-N-(2-methyltetrazol-5-yl)-1-(piperidin-4-ylmethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 123434600
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(5S)-2,3,4,5,7,9-hexahydro-1H-furo[3,4-h][1]benzazepin-5-yl]amino]tetrazol-2-yl]ethanol
CID 59432481

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine (CID 150757822) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is Cc1ccc2c(c1C)NCCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nn[nH]n1.
What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
The InChIKey is JXFLFTMUHUQFDI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F6N6/c1-12-5-6-17-18(4-3-7-29-19(17)13(12)2)34(20-30-32-33-31-20)11-14-8-15(21(23,24)25)10-16(9-14)22(26,27)28/h5-6,8-10,18,29H,3-4,7,11H2,1-2H3,(H,30,31,32,33)/t18-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine has a molecular weight of 484.45 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-8,9-dimethyl-N-(2H-tetrazol-5-yl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine is sourced from PubChem (CID 150757822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).