tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate

C18H25F3N4O2 — CID 118308262

IUPACtert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)24-12-6-4-5-11(12)23-15-14(10-7-8-10)25-13(9-22-15)18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,23)(H,24,26)/t11-,12-/m0/s1
InChIKeyAOTGRZVBRNJGBR-RYUDHWBXSA-N
MW386.42 g/mol
LogP4.23
Rot. Bonds4

About tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate

tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate (PubChem CID 118308262) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate
PubChem CID118308262
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Nametert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1
InChIInChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)24-12-6-4-5-11(12)23-15-14(10-7-8-10)25-13(9-22-15)18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,23)(H,24,26)/t11-,12-/m0/s1
InChIKeyAOTGRZVBRNJGBR-RYUDHWBXSA-N
XLogP4.23
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate (CID 118308262) is tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)nc1C1CC1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate?
The InChIKey is AOTGRZVBRNJGBR-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-17(2,3)27-16(26)24-12-6-4-5-11(12)23-15-14(10-7-8-10)25-13(9-22-15)18(19,20)21/h9-12H,4-8H2,1-3H3,(H,22,23)(H,24,26)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate has a molecular weight of 386.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[3-cyclopropyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 118308262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).