tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H28F6N6O2 — CID 162551964

IUPACtert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILES[H]/N=C(\N=N\[H])N(Cc1ccc(C(F)(F)F)nc1)[C@H]1CCCN(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C25H28F6N6O2/c1-14-10-16-18(37(21(32)35-33)13-15-7-8-20(34-12-15)25(29,30)31)6-5-9-36(22(38)39-23(2,3)4)19(16)11-17(14)24(26,27)28/h7-8,10-12,18,32-33H,5-6,9,13H2,1-4H3/b32-21+,35-33+/t18-/m0/s1
InChIKeyUWULBBCEVFZTNQ-FOVCRUHISA-N
MW558.53 g/mol
LogP7.47
Rot. Bonds3

About tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 162551964) has the molecular formula C25H28F6N6O2 and a molecular weight of 558.53 g/mol. Its IUPAC name is tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID162551964
Molecular FormulaC25H28F6N6O2
Molecular Weight558.53 g/mol
Exact Mass558.22
IUPAC Nametert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILES[H]/N=C(\N=N\[H])N(Cc1ccc(C(F)(F)F)nc1)[C@H]1CCCN(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(C)cc21
InChIInChI=1S/C25H28F6N6O2/c1-14-10-16-18(37(21(32)35-33)13-15-7-8-20(34-12-15)25(29,30)31)6-5-9-36(22(38)39-23(2,3)4)19(16)11-17(14)24(26,27)28/h7-8,10-12,18,32-33H,5-6,9,13H2,1-4H3/b32-21+,35-33+/t18-/m0/s1
InChIKeyUWULBBCEVFZTNQ-FOVCRUHISA-N
XLogP7.47
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 162551964) is tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is [H]/N=C(\N=N\[H])N(Cc1ccc(C(F)(F)F)nc1)[C@H]1CCCN(C(=O)OC(C)(C)C)c2cc(C(F)(F)F)c(C)cc21.
What is the InChIKey of tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is UWULBBCEVFZTNQ-FOVCRUHISA-N. The full InChI is InChI=1S/C25H28F6N6O2/c1-14-10-16-18(37(21(32)35-33)13-15-7-8-20(34-12-15)25(29,30)31)6-5-9-36(22(38)39-23(2,3)4)19(16)11-17(14)24(26,27)28/h7-8,10-12,18,32-33H,5-6,9,13H2,1-4H3/b32-21+,35-33+/t18-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 558.53 g/mol, XLogP of 7.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[(N-iminocarbamimidoyl)-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 162551964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).