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

C56H43F6N5 — CID 122660799

IUPACN-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C56H43F6N5/c1-54(2,3)67-52(48-28-26-44(34-50(48)55(57,58)59)65(46-16-10-32-63-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(67)49-29-27-45(35-51(49)56(60,61)62)66(47-17-11-33-64-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3
InChIKeyZXGNXVGMZSUIIP-UHFFFAOYSA-N
MW899.98 g/mol
LogP16.68
Rot. Bonds10

About N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122660799) has the molecular formula C56H43F6N5 and a molecular weight of 899.98 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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122660799
Molecular FormulaC56H43F6N5
Molecular Weight899.98 g/mol
Exact Mass899.34
IUPAC NameN-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1C(F)(F)F
InChIInChI=1S/C56H43F6N5/c1-54(2,3)67-52(48-28-26-44(34-50(48)55(57,58)59)65(46-16-10-32-63-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(67)49-29-27-45(35-51(49)56(60,61)62)66(47-17-11-33-64-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3
InChIKeyZXGNXVGMZSUIIP-UHFFFAOYSA-N
XLogP16.68
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.98
LogP ≤ 516.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122660799) is N-[4-[1-tert-butyl-5-[4-(4-phenyl-N-pyridin-3-ylanilino)-2-(trifluoromethyl)phenyl]pyrrol-2-yl]-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine is CC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2C(F)(F)F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1C(F)(F)F.
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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is ZXGNXVGMZSUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H43F6N5/c1-54(2,3)67-52(48-28-26-44(34-50(48)55(57,58)59)65(46-16-10-32-63-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(67)49-29-27-45(35-51(49)56(60,61)62)66(47-17-11-33-64-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3.
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 899.98 g/mol, XLogP of 16.68, 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-(trifluoromethyl)phenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122660799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).