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

C27H27F9N6 — CID 11556245

IUPAC(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)N(CC1CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H27F9N6/c1-15-8-20-22(4-3-7-41(13-16-5-6-16)23(20)12-21(15)27(34,35)36)42(24-37-39-40(2)38-24)14-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h8-12,16,22H,3-7,13-14H2,1-2H3/t22-/m0/s1
InChIKeyGFQMOOFXDAULBL-QFIPXVFZSA-N
MW606.54 g/mol
LogP7.33
Rot. Bonds6

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

(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 11556245) has the molecular formula C27H27F9N6 and a molecular weight of 606.54 g/mol. Its IUPAC name is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID11556245
Molecular FormulaC27H27F9N6
Molecular Weight606.54 g/mol
Exact Mass606.22
IUPAC Name(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)N(CC1CC1)CCC[C@@H]2N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H27F9N6/c1-15-8-20-22(4-3-7-41(13-16-5-6-16)23(20)12-21(15)27(34,35)36)42(24-37-39-40(2)38-24)14-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h8-12,16,22H,3-7,13-14H2,1-2H3/t22-/m0/s1
InChIKeyGFQMOOFXDAULBL-QFIPXVFZSA-N
XLogP7.33
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.54
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-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-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 11556245) is (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)N(CC1CC1)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-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is GFQMOOFXDAULBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27F9N6/c1-15-8-20-22(4-3-7-41(13-16-5-6-16)23(20)12-21(15)27(34,35)36)42(24-37-39-40(2)38-24)14-17-9-18(25(28,29)30)11-19(10-17)26(31,32)33/h8-12,16,22H,3-7,13-14H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
(5S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 606.54 g/mol, XLogP of 7.33, 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-(cyclopropylmethyl)-7-methyl-N-(2-methyltetrazol-5-yl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 11556245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).