(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine

C26H28F5N3 — CID 71111890

IUPAC(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C26H28F5N3/c1-3-22(32-2)25(18-9-11-20(27)12-10-18)34-23(19-5-4-6-21(28)15-19)13-7-17-8-14-24(33-16-17)26(29,30)31/h4-6,8-12,14-16,22-23,25,32,34H,3,7,13H2,1-2H3/t22?,23-,25+/m0/s1
InChIKeyGNXXFYSUHWISDE-LZLCBIMRSA-N
MW477.52 g/mol
LogP6.38
Rot. Bonds10

About (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine

(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine (PubChem CID 71111890) has the molecular formula C26H28F5N3 and a molecular weight of 477.52 g/mol. Its IUPAC name is (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine
PubChem CID71111890
Molecular FormulaC26H28F5N3
Molecular Weight477.52 g/mol
Exact Mass477.22
IUPAC Name(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(F)c1)c1ccc(F)cc1
InChIInChI=1S/C26H28F5N3/c1-3-22(32-2)25(18-9-11-20(27)12-10-18)34-23(19-5-4-6-21(28)15-19)13-7-17-8-14-24(33-16-17)26(29,30)31/h4-6,8-12,14-16,22-23,25,32,34H,3,7,13H2,1-2H3/t22?,23-,25+/m0/s1
InChIKeyGNXXFYSUHWISDE-LZLCBIMRSA-N
XLogP6.38
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.52
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine?
The IUPAC name of (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine (CID 71111890) is (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine?
The canonical SMILES for (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine is CCC(NC)[C@H](N[C@@H](CCc1ccc(C(F)(F)F)nc1)c1cccc(F)c1)c1ccc(F)cc1.
What is the InChIKey of (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine?
The InChIKey is GNXXFYSUHWISDE-LZLCBIMRSA-N. The full InChI is InChI=1S/C26H28F5N3/c1-3-22(32-2)25(18-9-11-20(27)12-10-18)34-23(19-5-4-6-21(28)15-19)13-7-17-8-14-24(33-16-17)26(29,30)31/h4-6,8-12,14-16,22-23,25,32,34H,3,7,13H2,1-2H3/t22?,23-,25+/m0/s1.
What are the key properties of (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine?
(1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine has a molecular weight of 477.52 g/mol, XLogP of 6.38, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluorophenyl)-1-N-[(1S)-1-(3-fluorophenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 71111890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).