N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

C53H40F3N5 — CID 122659632

IUPACN-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)n1C
InChIInChI=1S/C53H40F3N5/c1-37-33-44(60(46-15-9-31-57-35-46)42-21-17-40(18-22-42)38-11-5-3-6-12-38)25-27-48(37)51-29-30-52(59(51)2)49-28-26-45(34-50(49)53(54,55)56)61(47-16-10-32-58-36-47)43-23-19-41(20-24-43)39-13-7-4-8-14-39/h3-36H,1-2H3
InChIKeyYWPKOTFAHKXLDG-UHFFFAOYSA-N
MW803.93 g/mol
LogP14.75
Rot. Bonds10

About N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine

N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122659632) has the molecular formula C53H40F3N5 and a molecular weight of 803.93 g/mol. Its IUPAC name is N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122659632
Molecular FormulaC53H40F3N5
Molecular Weight803.93 g/mol
Exact Mass803.32
IUPAC NameN-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)n1C
InChIInChI=1S/C53H40F3N5/c1-37-33-44(60(46-15-9-31-57-35-46)42-21-17-40(18-22-42)38-11-5-3-6-12-38)25-27-48(37)51-29-30-52(59(51)2)49-28-26-45(34-50(49)53(54,55)56)61(47-16-10-32-58-36-47)43-23-19-41(20-24-43)39-13-7-4-8-14-39/h3-36H,1-2H3
InChIKeyYWPKOTFAHKXLDG-UHFFFAOYSA-N
XLogP14.75
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.93
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122659632) is N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is Cc1cc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)ccc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)n1C.
What is the InChIKey of N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is YWPKOTFAHKXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40F3N5/c1-37-33-44(60(46-15-9-31-57-35-46)42-21-17-40(18-22-42)38-11-5-3-6-12-38)25-27-48(37)51-29-30-52(59(51)2)49-28-26-45(34-50(49)53(54,55)56)61(47-16-10-32-58-36-47)43-23-19-41(20-24-43)39-13-7-4-8-14-39/h3-36H,1-2H3.
What are the key properties of N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 803.93 g/mol, XLogP of 14.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[1-methyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]phenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).