N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine

C31H29F6N3 — CID 155055194

IUPACN'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine
SMILESCC(CNCCNC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H29F6N3/c1-21(20-38-16-17-39-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)25-18-27(40-28(19-25)31(35,36)37)22-12-14-26(15-13-22)30(32,33)34/h2-15,18-19,21,29,38-39H,16-17,20H2,1H3
InChIKeyDBQLHRYUMVIPNJ-UHFFFAOYSA-N
MW557.58 g/mol
LogP7.86
Rot. Bonds10

About N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine

N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine (PubChem CID 155055194) has the molecular formula C31H29F6N3 and a molecular weight of 557.58 g/mol. Its IUPAC name is N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine
PubChem CID155055194
Molecular FormulaC31H29F6N3
Molecular Weight557.58 g/mol
Exact Mass557.23
IUPAC NameN'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine
SMILESCC(CNCCNC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1
InChIInChI=1S/C31H29F6N3/c1-21(20-38-16-17-39-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)25-18-27(40-28(19-25)31(35,36)37)22-12-14-26(15-13-22)30(32,33)34/h2-15,18-19,21,29,38-39H,16-17,20H2,1H3
InChIKeyDBQLHRYUMVIPNJ-UHFFFAOYSA-N
XLogP7.86
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine?
The IUPAC name of N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine (CID 155055194) is N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine.
What is the SMILES notation for N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine?
The canonical SMILES for N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine is CC(CNCCNC(c1ccccc1)c1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1.
What is the InChIKey of N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine?
The InChIKey is DBQLHRYUMVIPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3/c1-21(20-38-16-17-39-29(23-8-4-2-5-9-23)24-10-6-3-7-11-24)25-18-27(40-28(19-25)31(35,36)37)22-12-14-26(15-13-22)30(32,33)34/h2-15,18-19,21,29,38-39H,16-17,20H2,1H3.
What are the key properties of N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine?
N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine has a molecular weight of 557.58 g/mol, XLogP of 7.86, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzhydryl-N-[2-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propyl]ethane-1,2-diamine is sourced from PubChem (CID 155055194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).