N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide

C27H28F3N5O — CID 67021612

IUPACN-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide
SMILESCCN(CC)Cc1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2C)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N5O/c1-4-34(5-2)16-20-8-10-21(15-23(20)27(28,29)30)33-25(36)14-19-9-11-22(13-18(19)3)35-17-32-24-7-6-12-31-26(24)35/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,33,36)
InChIKeyQXYAKQOMGAHGRB-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.77
Rot. Bonds8

About N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide

N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide (PubChem CID 67021612) has the molecular formula C27H28F3N5O and a molecular weight of 495.55 g/mol. Its IUPAC name is N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide
PubChem CID67021612
Molecular FormulaC27H28F3N5O
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC NameN-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide
SMILESCCN(CC)Cc1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2C)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N5O/c1-4-34(5-2)16-20-8-10-21(15-23(20)27(28,29)30)33-25(36)14-19-9-11-22(13-18(19)3)35-17-32-24-7-6-12-31-26(24)35/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,33,36)
InChIKeyQXYAKQOMGAHGRB-UHFFFAOYSA-N
XLogP5.77
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide?
The IUPAC name of N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide (CID 67021612) is N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide.
What is the SMILES notation for N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide?
The canonical SMILES for N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide is CCN(CC)Cc1ccc(NC(=O)Cc2ccc(-n3cnc4cccnc43)cc2C)cc1C(F)(F)F.
What is the InChIKey of N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide?
The InChIKey is QXYAKQOMGAHGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O/c1-4-34(5-2)16-20-8-10-21(15-23(20)27(28,29)30)33-25(36)14-19-9-11-22(13-18(19)3)35-17-32-24-7-6-12-31-26(24)35/h6-13,15,17H,4-5,14,16H2,1-3H3,(H,33,36).
What are the key properties of N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide?
N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide has a molecular weight of 495.55 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylaminomethyl)-3-(trifluoromethyl)phenyl]-2-(4-imidazo[4,5-b]pyridin-3-yl-2-methylphenyl)acetamide is sourced from PubChem (CID 67021612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).