ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide

C20H20F6N6O — CID 156721596

IUPACethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC.Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ncccn2)n1
InChIInChI=1S/C18H14F6N6O.C2H6/c1-9(14-28-10(2)29-30(14)16-25-4-3-5-26-16)27-15(31)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-2/h3-9H,1-2H3,(H,27,31);1-2H3/t9-;/m0./s1
InChIKeyCLIWPYLPLFTTTM-FVGYRXGTSA-N
MW474.41 g/mol
LogP4.92
Rot. Bonds4

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

ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 156721596) has the molecular formula C20H20F6N6O and a molecular weight of 474.41 g/mol. Its IUPAC name is ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Nameethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID156721596
Molecular FormulaC20H20F6N6O
Molecular Weight474.41 g/mol
Exact Mass474.16
IUPAC Nameethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC.Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ncccn2)n1
InChIInChI=1S/C18H14F6N6O.C2H6/c1-9(14-28-10(2)29-30(14)16-25-4-3-5-26-16)27-15(31)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-2/h3-9H,1-2H3,(H,27,31);1-2H3/t9-;/m0./s1
InChIKeyCLIWPYLPLFTTTM-FVGYRXGTSA-N
XLogP4.92
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
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
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
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
methyl 6-[5-[(1S)-1-[[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]pyridine-3-carboxylate
CID 165177589
methyl 5-[3-methyl-5-[(1S)-1-[[3-methylsulfonyl-5-(trifluoromethyl)benzoyl]amino]ethyl]-1,2,4-triazol-1-yl]pyrazine-2-carboxylate
CID 171571978
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
3-chloro-N-[(1S)-1-[2-(3-chloro-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-5-(trifluoromethyl)benzamide;sulfane
CID 160601467

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 156721596) is ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is CC.Cc1nc([C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2ncccn2)n1.
What is the InChIKey of ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is CLIWPYLPLFTTTM-FVGYRXGTSA-N. The full InChI is InChI=1S/C18H14F6N6O.C2H6/c1-9(14-28-10(2)29-30(14)16-25-4-3-5-26-16)27-15(31)11-6-12(17(19,20)21)8-13(7-11)18(22,23)24;1-2/h3-9H,1-2H3,(H,27,31);1-2H3/t9-;/m0./s1.
What are the key properties of ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide?
ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 474.41 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 156721596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).