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

C18H17F5N4O — CID 118308123

IUPAC2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1C(F)F
InChIInChI=1S/C18H17F5N4O/c19-16(20)10-4-1-2-5-11(10)17(28)27-13-7-3-6-12(13)26-15-9-24-14(8-25-15)18(21,22)23/h1-2,4-5,8-9,12-13,16H,3,6-7H2,(H,25,26)(H,27,28)/t12-,13-/m0/s1
InChIKeyVEADERCDTCHJII-STQMWFEESA-N
MW400.35 g/mol
LogP4.20
Rot. Bonds5

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

2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide (PubChem CID 118308123) has the molecular formula C18H17F5N4O and a molecular weight of 400.35 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
PubChem CID118308123
Molecular FormulaC18H17F5N4O
Molecular Weight400.35 g/mol
Exact Mass400.13
IUPAC Name2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide
SMILESO=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1C(F)F
InChIInChI=1S/C18H17F5N4O/c19-16(20)10-4-1-2-5-11(10)17(28)27-13-7-3-6-12(13)26-15-9-24-14(8-25-15)18(21,22)23/h1-2,4-5,8-9,12-13,16H,3,6-7H2,(H,25,26)(H,27,28)/t12-,13-/m0/s1
InChIKeyVEADERCDTCHJII-STQMWFEESA-N
XLogP4.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The IUPAC name of 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide (CID 118308123) is 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The canonical SMILES for 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide is O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1ccccc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
The InChIKey is VEADERCDTCHJII-STQMWFEESA-N. The full InChI is InChI=1S/C18H17F5N4O/c19-16(20)10-4-1-2-5-11(10)17(28)27-13-7-3-6-12(13)26-15-9-24-14(8-25-15)18(21,22)23/h1-2,4-5,8-9,12-13,16H,3,6-7H2,(H,25,26)(H,27,28)/t12-,13-/m0/s1.
What are the key properties of 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide?
2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide has a molecular weight of 400.35 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(1S,2S)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]benzamide is sourced from PubChem (CID 118308123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).