2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

C25H30F6N2O4 — CID 87862499

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29F3N2O2.C2HF3O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26;3-2(4,5)1(6)7/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3;(H,6,7)
InChIKeyMWOYJCOHZXMCDV-UHFFFAOYSA-N
MW536.51 g/mol
LogP4.53
Rot. Bonds7

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (PubChem CID 87862499) has the molecular formula C25H30F6N2O4 and a molecular weight of 536.51 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
PubChem CID87862499
Molecular FormulaC25H30F6N2O4
Molecular Weight536.51 g/mol
Exact Mass536.21
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone
SMILESCNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29F3N2O2.C2HF3O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26;3-2(4,5)1(6)7/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3;(H,6,7)
InChIKeyMWOYJCOHZXMCDV-UHFFFAOYSA-N
XLogP4.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone (CID 87862499) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is CNC1CCC(NCC2C=C(c3ccccc3)C=CC2(OC)C(=O)C(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
The InChIKey is MWOYJCOHZXMCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2.C2HF3O2/c1-27-19-8-10-20(11-9-19)28-15-18-14-17(16-6-4-3-5-7-16)12-13-22(18,30-2)21(29)23(24,25)26;3-2(4,5)1(6)7/h3-7,12-14,18-20,27-28H,8-11,15H2,1-2H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone has a molecular weight of 536.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[1-methoxy-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-dien-1-yl]ethanone is sourced from PubChem (CID 87862499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).