1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine

C54H53F3N8 — CID 70282372

IUPAC1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine
SMILESCC(C)c1cccc(-c2cnc(NCCC(N)c3ccccc3)cc2-c2ccncc2)c1.NC(CCNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)c1ccccc1
InChIInChI=1S/C28H30N4.C26H23F3N4/c1-20(2)23-9-6-10-24(17-23)26-19-32-28(18-25(26)21-11-14-30-15-12-21)31-16-13-27(29)22-7-4-3-5-8-22;27-26(28,29)21-8-4-7-20(15-21)23-17-33-25(16-22(23)18-9-12-31-13-10-18)32-14-11-24(30)19-5-2-1-3-6-19/h3-12,14-15,17-20,27H,13,16,29H2,1-2H3,(H,31,32);1-10,12-13,15-17,24H,11,14,30H2,(H,32,33)
InChIKeySFYKEYXAKZPMAP-UHFFFAOYSA-N
MW871.07 g/mol
LogP12.77
Rot. Bonds15

About 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine

1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine (PubChem CID 70282372) has the molecular formula C54H53F3N8 and a molecular weight of 871.07 g/mol. Its IUPAC name is 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine.

Molecular Properties

Compound Name1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine
PubChem CID70282372
Molecular FormulaC54H53F3N8
Molecular Weight871.07 g/mol
Exact Mass870.43
IUPAC Name1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine
SMILESCC(C)c1cccc(-c2cnc(NCCC(N)c3ccccc3)cc2-c2ccncc2)c1.NC(CCNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)c1ccccc1
InChIInChI=1S/C28H30N4.C26H23F3N4/c1-20(2)23-9-6-10-24(17-23)26-19-32-28(18-25(26)21-11-14-30-15-12-21)31-16-13-27(29)22-7-4-3-5-8-22;27-26(28,29)21-8-4-7-20(15-21)23-17-33-25(16-22(23)18-9-12-31-13-10-18)32-14-11-24(30)19-5-2-1-3-6-19/h3-12,14-15,17-20,27H,13,16,29H2,1-2H3,(H,31,32);1-10,12-13,15-17,24H,11,14,30H2,(H,32,33)
InChIKeySFYKEYXAKZPMAP-UHFFFAOYSA-N
XLogP12.77
TPSA127.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 512.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine?
The IUPAC name of 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine (CID 70282372) is 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine.
What is the SMILES notation for 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine?
The canonical SMILES for 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine is CC(C)c1cccc(-c2cnc(NCCC(N)c3ccccc3)cc2-c2ccncc2)c1.NC(CCNc1cc(-c2ccncc2)c(-c2cccc(C(F)(F)F)c2)cn1)c1ccccc1.
What is the InChIKey of 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine?
The InChIKey is SFYKEYXAKZPMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4.C26H23F3N4/c1-20(2)23-9-6-10-24(17-23)26-19-32-28(18-25(26)21-11-14-30-15-12-21)31-16-13-27(29)22-7-4-3-5-8-22;27-26(28,29)21-8-4-7-20(15-21)23-17-33-25(16-22(23)18-9-12-31-13-10-18)32-14-11-24(30)19-5-2-1-3-6-19/h3-12,14-15,17-20,27H,13,16,29H2,1-2H3,(H,31,32);1-10,12-13,15-17,24H,11,14,30H2,(H,32,33).
What are the key properties of 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine?
1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine has a molecular weight of 871.07 g/mol, XLogP of 12.77, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-[5-(3-propan-2-ylphenyl)-4-pyridin-4-yl-2-pyridinyl]propane-1,3-diamine;1-phenyl-N'-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]propane-1,3-diamine is sourced from PubChem (CID 70282372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).