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

C56H46F3N5 — CID 122659605

IUPACN-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-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(C)(C)C
InChIInChI=1S/C56H46F3N5/c1-39-35-46(62(48-17-11-33-60-37-48)44-23-19-42(20-24-44)40-13-7-5-8-14-40)27-29-50(39)53-31-32-54(64(53)55(2,3)4)51-30-28-47(36-52(51)56(57,58)59)63(49-18-12-34-61-38-49)45-25-21-43(22-26-45)41-15-9-6-10-16-41/h5-38H,1-4H3
InChIKeyNBFLSNKWMKRUPX-UHFFFAOYSA-N
MW846.01 g/mol
LogP15.97
Rot. Bonds10

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

N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122659605) has the molecular formula C56H46F3N5 and a molecular weight of 846.01 g/mol. Its IUPAC name is N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122659605
Molecular FormulaC56H46F3N5
Molecular Weight846.01 g/mol
Exact Mass845.37
IUPAC NameN-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-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(C)(C)C
InChIInChI=1S/C56H46F3N5/c1-39-35-46(62(48-17-11-33-60-37-48)44-23-19-42(20-24-44)40-13-7-5-8-14-40)27-29-50(39)53-31-32-54(64(53)55(2,3)4)51-30-28-47(36-52(51)56(57,58)59)63(49-18-12-34-61-38-49)45-25-21-43(22-26-45)41-15-9-6-10-16-41/h5-38H,1-4H3
InChIKeyNBFLSNKWMKRUPX-UHFFFAOYSA-N
XLogP15.97
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.01
LogP ≤ 515.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122659605) is N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-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(C)(C)C.
What is the InChIKey of N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is NBFLSNKWMKRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46F3N5/c1-39-35-46(62(48-17-11-33-60-37-48)44-23-19-42(20-24-44)40-13-7-5-8-14-40)27-29-50(39)53-31-32-54(64(53)55(2,3)4)51-30-28-47(36-52(51)56(57,58)59)63(49-18-12-34-61-38-49)45-25-21-43(22-26-45)41-15-9-6-10-16-41/h5-38H,1-4H3.
What are the key properties of N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine?
N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 846.01 g/mol, XLogP of 15.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-methylphenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).