(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C28H32F6N6 — CID 59432387

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C)N(CC1CCC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H32F6N6/c1-17-10-23-24(8-5-9-39(15-19-6-4-7-19)25(23)11-18(17)2)40(26-35-37-38(3)36-26)16-20-12-21(27(29,30)31)14-22(13-20)28(32,33)34/h10-14,19,24H,4-9,15-16H2,1-3H3/t24-/m0/s1
InChIKeyFJZYPVSRXCNISD-DEOSSOPVSA-N
MW566.59 g/mol
LogP7.01
Rot. Bonds6

About (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 59432387) has the molecular formula C28H32F6N6 and a molecular weight of 566.59 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID59432387
Molecular FormulaC28H32F6N6
Molecular Weight566.59 g/mol
Exact Mass566.26
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C)N(CC1CCC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H32F6N6/c1-17-10-23-24(8-5-9-39(15-19-6-4-7-19)25(23)11-18(17)2)40(26-35-37-38(3)36-26)16-20-12-21(27(29,30)31)14-22(13-20)28(32,33)34/h10-14,19,24H,4-9,15-16H2,1-3H3/t24-/m0/s1
InChIKeyFJZYPVSRXCNISD-DEOSSOPVSA-N
XLogP7.01
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 59432387) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C)N(CC1CCC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is FJZYPVSRXCNISD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32F6N6/c1-17-10-23-24(8-5-9-39(15-19-6-4-7-19)25(23)11-18(17)2)40(26-35-37-38(3)36-26)16-20-12-21(27(29,30)31)14-22(13-20)28(32,33)34/h10-14,19,24H,4-9,15-16H2,1-3H3/t24-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 566.59 g/mol, XLogP of 7.01, 6 rotatable bonds, 0 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]-1-(cyclobutylmethyl)-7,8-dimethyl-N-(2-methyltetrazol-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 59432387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).