[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C31H24F7NO — CID 21063190

IUPAC[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24F7NO/c1-19(39-28(20-8-4-2-5-9-20)21-10-6-3-7-11-21)14-23-15-22(12-13-27(23)32)29(40)24-16-25(30(33,34)35)18-26(17-24)31(36,37)38/h2-13,15-19,28,39H,14H2,1H3
InChIKeyADFQUVAHVPTCIV-UHFFFAOYSA-N
MW559.53 g/mol
LogP8.40
Rot. Bonds8

About [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 21063190) has the molecular formula C31H24F7NO and a molecular weight of 559.53 g/mol. Its IUPAC name is [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID21063190
Molecular FormulaC31H24F7NO
Molecular Weight559.53 g/mol
Exact Mass559.17
IUPAC Name[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H24F7NO/c1-19(39-28(20-8-4-2-5-9-20)21-10-6-3-7-11-21)14-23-15-22(12-13-27(23)32)29(40)24-16-25(30(33,34)35)18-26(17-24)31(36,37)38/h2-13,15-19,28,39H,14H2,1H3
InChIKeyADFQUVAHVPTCIV-UHFFFAOYSA-N
XLogP8.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.53
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 21063190) is [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone is CC(Cc1cc(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is ADFQUVAHVPTCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F7NO/c1-19(39-28(20-8-4-2-5-9-20)21-10-6-3-7-11-21)14-23-15-22(12-13-27(23)32)29(40)24-16-25(30(33,34)35)18-26(17-24)31(36,37)38/h2-13,15-19,28,39H,14H2,1H3.
What are the key properties of [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 559.53 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(benzhydrylamino)propyl]-4-fluorophenyl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 21063190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).