N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide

C27H30F3N3O — CID 91034589

IUPACN-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
SMILESCNc1cccnc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N3O/c1-26(2,3)21-12-10-20(11-13-21)18-33(25(34)24-23(31-4)9-6-15-32-24)16-14-19-7-5-8-22(17-19)27(28,29)30/h5-13,15,17,31H,14,16,18H2,1-4H3
InChIKeyVUXFQWYEEIIXAN-UHFFFAOYSA-N
MW469.55 g/mol
LogP6.32
Rot. Bonds7

About N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide (PubChem CID 91034589) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
PubChem CID91034589
Molecular FormulaC27H30F3N3O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
SMILESCNc1cccnc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H30F3N3O/c1-26(2,3)21-12-10-20(11-13-21)18-33(25(34)24-23(31-4)9-6-15-32-24)16-14-19-7-5-8-22(17-19)27(28,29)30/h5-13,15,17,31H,14,16,18H2,1-4H3
InChIKeyVUXFQWYEEIIXAN-UHFFFAOYSA-N
XLogP6.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide (CID 91034589) is N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide is CNc1cccnc1C(=O)N(CCc1cccc(C(F)(F)F)c1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?
The InChIKey is VUXFQWYEEIIXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-26(2,3)21-12-10-20(11-13-21)18-33(25(34)24-23(31-4)9-6-15-32-24)16-14-19-7-5-8-22(17-19)27(28,29)30/h5-13,15,17,31H,14,16,18H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-(methylamino)-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91034589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).