N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C20H20F3N7O — CID 118308114

IUPACN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-19(29-17-12-24-16(11-25-17)20(21,22)23)8-4-7-15(19)28-18(31)13-5-2-3-6-14(13)30-26-9-10-27-30/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H,25,29)(H,28,31)/t15-,19-/m0/s1
InChIKeyHMHQKDBOHKCIIS-KXBFYZLASA-N
MW431.42 g/mol
LogP3.23
Rot. Bonds5

About N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 118308114) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID118308114
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC NameN-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESC[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F3N7O/c1-19(29-17-12-24-16(11-25-17)20(21,22)23)8-4-7-15(19)28-18(31)13-5-2-3-6-14(13)30-26-9-10-27-30/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H,25,29)(H,28,31)/t15-,19-/m0/s1
InChIKeyHMHQKDBOHKCIIS-KXBFYZLASA-N
XLogP3.23
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 118308114) is N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is HMHQKDBOHKCIIS-KXBFYZLASA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-19(29-17-12-24-16(11-25-17)20(21,22)23)8-4-7-15(19)28-18(31)13-5-2-3-6-14(13)30-26-9-10-27-30/h2-3,5-6,9-12,15H,4,7-8H2,1H3,(H,25,29)(H,28,31)/t15-,19-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 431.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methyl-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118308114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).