3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

C21H20F3N7O — CID 159807655

IUPAC3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(C)(C)C#N)c2)n(-c2ncccn2)n1
InChIInChI=1S/C21H20F3N7O/c1-12(17-29-13(2)30-31(17)19-26-6-5-7-27-19)28-18(32)14-8-15(20(3,4)11-25)10-16(9-14)21(22,23)24/h5-10,12H,1-4H3,(H,28,32)
InChIKeyNKPKWMICNDCCJQ-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.68
Rot. Bonds5

About 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide

3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 159807655) has the molecular formula C21H20F3N7O and a molecular weight of 443.43 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
PubChem CID159807655
Molecular FormulaC21H20F3N7O
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
SMILESCc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(C)(C)C#N)c2)n(-c2ncccn2)n1
InChIInChI=1S/C21H20F3N7O/c1-12(17-29-13(2)30-31(17)19-26-6-5-7-27-19)28-18(32)14-8-15(20(3,4)11-25)10-16(9-14)21(22,23)24/h5-10,12H,1-4H3,(H,28,32)
InChIKeyNKPKWMICNDCCJQ-UHFFFAOYSA-N
XLogP3.68
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507073
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
3-(2-cyanopropan-2-yl)-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]-5-(trifluoromethyl)benzamide
CID 165154698
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 156742124
N-[1-[3-(5-bromopyrimidin-2-yl)pyrazin-2-yl]ethyl]-3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzamide
CID 164779152
3-cyano-5-fluoro-N-[(1S)-1-[5-(methylamino)-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 156721555
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 164936087
N-[(1S)-1-[2-(5-cyano-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 164936024
N-[(1S)-1-[5-methyl-2-[5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 167362391
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 164936041

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide (CID 159807655) is 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is Cc1nc(C(C)NC(=O)c2cc(C(F)(F)F)cc(C(C)(C)C#N)c2)n(-c2ncccn2)n1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is NKPKWMICNDCCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O/c1-12(17-29-13(2)30-31(17)19-26-6-5-7-27-19)28-18(32)14-8-15(20(3,4)11-25)10-16(9-14)21(22,23)24/h5-10,12H,1-4H3,(H,28,32).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide?
3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 443.43 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 159807655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).