(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

C25H26F6N6 — CID 59432294

IUPAC(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
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCNc3cc4c(cc32)CCCC4)n1
InChIInChI=1S/C25H26F6N6/c1-36-34-23(33-35-36)37(14-15-9-18(24(26,27)28)13-19(10-15)25(29,30)31)22-7-4-8-32-21-12-17-6-3-2-5-16(17)11-20(21)22/h9-13,22,32H,2-8,14H2,1H3/t22-/m0/s1
InChIKeyRDUWEQFLSQLAIM-QFIPXVFZSA-N
MW524.51 g/mol
LogP6.08
Rot. Bonds4

About (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

(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 (PubChem CID 59432294) has the molecular formula C25H26F6N6 and a molecular weight of 524.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59432294
Molecular FormulaC25H26F6N6
Molecular Weight524.51 g/mol
Exact Mass524.21
IUPAC Name(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
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCNc3cc4c(cc32)CCCC4)n1
InChIInChI=1S/C25H26F6N6/c1-36-34-23(33-35-36)37(14-15-9-18(24(26,27)28)13-19(10-15)25(29,30)31)22-7-4-8-32-21-12-17-6-3-2-5-16(17)11-20(21)22/h9-13,22,32H,2-8,14H2,1H3/t22-/m0/s1
InChIKeyRDUWEQFLSQLAIM-QFIPXVFZSA-N
XLogP6.08
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

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
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-3,4,5,7,8,9-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
CID 11599660
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
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
(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
(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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutadienyl)-10-methyl-N-(2-methyltetrazol-5-yl)-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-5-amine
CID 87393954
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
(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]-7-ethyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 87844966
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
CID 73061579
2-[4-[2-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-10-methyl-2,3,4,5,7,9-hexahydrofuro[3,4-h][1]benzazepin-1-yl]ethyl]cyclohexyl]acetic acid
CID 163448060

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]2CCCNc3cc4c(cc32)CCCC4)n1.
What is the InChIKey of (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?
The InChIKey is RDUWEQFLSQLAIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26F6N6/c1-36-34-23(33-35-36)37(14-15-9-18(24(26,27)28)13-19(10-15)25(29,30)31)22-7-4-8-32-21-12-17-6-3-2-5-16(17)11-20(21)22/h9-13,22,32H,2-8,14H2,1H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59432294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).