4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C25H23F3N4O — CID 67232399

IUPAC4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncncc2C(=O)N(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1C
InChIInChI=1S/C25H23F3N4O/c1-16-7-8-18(11-17(16)2)23-21(13-29-15-31-23)24(33)32(14-25(26,27)28)10-9-19-12-30-22-6-4-3-5-20(19)22/h3-8,11-13,15,30H,9-10,14H2,1-2H3
InChIKeySOONWHVJMZOLQN-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.49
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 67232399) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
PubChem CID67232399
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
SMILESCc1ccc(-c2ncncc2C(=O)N(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1C
InChIInChI=1S/C25H23F3N4O/c1-16-7-8-18(11-17(16)2)23-21(13-29-15-31-23)24(33)32(14-25(26,27)28)10-9-19-12-30-22-6-4-3-5-20(19)22/h3-8,11-13,15,30H,9-10,14H2,1-2H3
InChIKeySOONWHVJMZOLQN-UHFFFAOYSA-N
XLogP5.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-dimethylphenyl)pyrimidine-5-carboxylic acid;2-(1H-indol-3-yl)ethyl-(2,2,2-trifluoroethyl)azanide
CID 158159719
N-ethyl-3-(4-fluoro-3-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 67232481
4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
CID 67231113
N-(cyclopropylmethyl)-4-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
CID 67231003
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-phenyl-N-(2,2,2-trifluoroethyl)pyrazine-2-carboxamide
CID 45377350
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 1057301
N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 77090076
2,2,2-trifluoro-N-[2-(1H-indol-3-yl)ethyl]-N-[(E)-prop-1-enyl]acetamide
CID 73294065
5-[2-(1H-indol-3-yl)ethylamino]-N,N-dipropylpyridine-3-carboxamide
CID 109237691
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110996723
N-[3-(1H-indol-3-yl)propyl]pyrimidine-5-carboxamide
CID 167952935

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 67232399) is 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is Cc1ccc(-c2ncncc2C(=O)N(CCc2c[nH]c3ccccc23)CC(F)(F)F)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
The InChIKey is SOONWHVJMZOLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-16-7-8-18(11-17(16)2)23-21(13-29-15-31-23)24(33)32(14-25(26,27)28)10-9-19-12-30-22-6-4-3-5-20(19)22/h3-8,11-13,15,30H,9-10,14H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?
4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 67232399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).