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

C28H36F9N7 — CID 143161333

IUPAC(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-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)C[C@@H](C(F)(F)F)C1)c1nnn(CCN)n1
InChIInChI=1S/C28H36F9N7/c1-16-9-21-23(3-2-7-42(14-17-4-5-17)24(21)13-22(16)28(35,36)37)43(25-39-41-44(40-25)8-6-38)15-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h9,13,17-20,23H,2-8,10-12,14-15,38H2,1H3/t18?,19-,20?,23-/m0/s1
InChIKeyIHYUEMLTTLEIJU-XKXWHVAQSA-N
MW641.63 g/mol
LogP6.67
Rot. Bonds8

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

(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 143161333) has the molecular formula C28H36F9N7 and a molecular weight of 641.63 g/mol. Its IUPAC name is (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID143161333
Molecular FormulaC28H36F9N7
Molecular Weight641.63 g/mol
Exact Mass641.29
IUPAC Name(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-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)C[C@@H](C(F)(F)F)C1)c1nnn(CCN)n1
InChIInChI=1S/C28H36F9N7/c1-16-9-21-23(3-2-7-42(14-17-4-5-17)24(21)13-22(16)28(35,36)37)43(25-39-41-44(40-25)8-6-38)15-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h9,13,17-20,23H,2-8,10-12,14-15,38H2,1H3/t18?,19-,20?,23-/m0/s1
InChIKeyIHYUEMLTTLEIJU-XKXWHVAQSA-N
XLogP6.67
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-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-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 143161333) is (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-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)C[C@@H](C(F)(F)F)C1)c1nnn(CCN)n1.
What is the InChIKey of (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is IHYUEMLTTLEIJU-XKXWHVAQSA-N. The full InChI is InChI=1S/C28H36F9N7/c1-16-9-21-23(3-2-7-42(14-17-4-5-17)24(21)13-22(16)28(35,36)37)43(25-39-41-44(40-25)8-6-38)15-18-10-19(26(29,30)31)12-20(11-18)27(32,33)34/h9,13,17-20,23H,2-8,10-12,14-15,38H2,1H3/t18?,19-,20?,23-/m0/s1.
What are the key properties of (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 641.63 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 143161333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).