[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate

C24H25F6N3O4 — CID 87726106

IUPAC[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cnccc21
InChIInChI=1S/C24H25F6N3O4/c1-14(2)36-22(35)37-33-8-4-5-20(19-6-7-31-12-21(19)33)32(15(3)34)13-16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h6-7,9-12,14,20H,4-5,8,13H2,1-3H3
InChIKeyLUZUSKHOFAAKFL-UHFFFAOYSA-N
MW533.47 g/mol
LogP6.29
Rot. Bonds5

About [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate

[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate (PubChem CID 87726106) has the molecular formula C24H25F6N3O4 and a molecular weight of 533.47 g/mol. Its IUPAC name is [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate
PubChem CID87726106
Molecular FormulaC24H25F6N3O4
Molecular Weight533.47 g/mol
Exact Mass533.17
IUPAC Name[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate
SMILESCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cnccc21
InChIInChI=1S/C24H25F6N3O4/c1-14(2)36-22(35)37-33-8-4-5-20(19-6-7-31-12-21(19)33)32(15(3)34)13-16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h6-7,9-12,14,20H,4-5,8,13H2,1-3H3
InChIKeyLUZUSKHOFAAKFL-UHFFFAOYSA-N
XLogP6.29
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate?
The IUPAC name of [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate (CID 87726106) is [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate is CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCCN(OC(=O)OC(C)C)c2cnccc21.
What is the InChIKey of [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate?
The InChIKey is LUZUSKHOFAAKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N3O4/c1-14(2)36-22(35)37-33-8-4-5-20(19-6-7-31-12-21(19)33)32(15(3)34)13-16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h6-7,9-12,14,20H,4-5,8,13H2,1-3H3.
What are the key properties of [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate?
[5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate has a molecular weight of 533.47 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,3,4,5-tetrahydropyrido[3,4-b]azepin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 87726106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).