propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

C25H26F6N2O4 — CID 11410016

IUPACpropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2ccccc21
InChIInChI=1S/C25H26F6N2O4/c1-15(2)37-23(35)32-10-6-9-21(19-7-4-5-8-20(19)32)33(22(34)36-3)14-16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3
InChIKeyRVRORVXTCVMLEC-UHFFFAOYSA-N
MW532.48 g/mol
LogP7.18
Rot. Bonds4

About propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate

propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (PubChem CID 11410016) has the molecular formula C25H26F6N2O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
PubChem CID11410016
Molecular FormulaC25H26F6N2O4
Molecular Weight532.48 g/mol
Exact Mass532.18
IUPAC Namepropan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
SMILESCOC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2ccccc21
InChIInChI=1S/C25H26F6N2O4/c1-15(2)37-23(35)32-10-6-9-21(19-7-4-5-8-20(19)32)33(22(34)36-3)14-16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3
InChIKeyRVRORVXTCVMLEC-UHFFFAOYSA-N
XLogP7.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate (CID 11410016) is propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(C(=O)OC(C)C)c2ccccc21.
What is the InChIKey of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
The InChIKey is RVRORVXTCVMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N2O4/c1-15(2)37-23(35)32-10-6-9-21(19-7-4-5-8-20(19)32)33(22(34)36-3)14-16-11-17(24(26,27)28)13-18(12-16)25(29,30)31/h4-5,7-8,11-13,15,21H,6,9-10,14H2,1-3H3.
What are the key properties of propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate?
propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate has a molecular weight of 532.48 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate is sourced from PubChem (CID 11410016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).