N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

C21H22F3N7O — CID 118308120

IUPACN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22F3N7O/c1-2-14-19(25-12-18(28-14)21(22,23)24)29-15-7-5-8-16(15)30-20(32)13-6-3-4-9-17(13)31-26-10-11-27-31/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,25,29)(H,30,32)/t15-,16-/m0/s1
InChIKeyRRFVHLBWQUXKCB-HOTGVXAUSA-N
MW445.45 g/mol
LogP3.40
Rot. Bonds6

About N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide

N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (PubChem CID 118308120) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
PubChem CID118308120
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC NameN-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide
SMILESCCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H22F3N7O/c1-2-14-19(25-12-18(28-14)21(22,23)24)29-15-7-5-8-16(15)30-20(32)13-6-3-4-9-17(13)31-26-10-11-27-31/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,25,29)(H,30,32)/t15-,16-/m0/s1
InChIKeyRRFVHLBWQUXKCB-HOTGVXAUSA-N
XLogP3.40
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.40
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-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide (CID 118308120) is N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
The InChIKey is RRFVHLBWQUXKCB-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-2-14-19(25-12-18(28-14)21(22,23)24)29-15-7-5-8-16(15)30-20(32)13-6-3-4-9-17(13)31-26-10-11-27-31/h3-4,6,9-12,15-16H,2,5,7-8H2,1H3,(H,25,29)(H,30,32)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide?
N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide has a molecular weight of 445.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118308120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).